COL ICSD Collection Code 1 DATE Recorded Jul 25, 1986; updated Apr 19, 1991 NAME Tetratellurium oxide decaoxodichromate(III) FORM (Te4 O) (Cr2 O10) = Cr2 O11 Te4 TITL Cr2Te4O11: une structure a anions complexes (Cr2O10)$(1$(4$(- REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 175-180 AUT Meunier G, FritÿB, GalyÿJ CELL a=7.016 b=7.545 c=9.728 à=90.0 á=99.7 ç=90.0 V=507.6 Z=2 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP34 ANX A2B4X11 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 4.000 4e 0.1397 0.8599 0.1762 Te 2 4.000 4e 0.6723 0.8618 0.4158 Cr 1 3.000 4e 0.3192 0.5019 0.3842 O 1 -2.000 4e 0.158 0.649 0.4866 O 2 -2.000 4e 0.563 0.641 0.4517 O 3 -2.000 4e 0.468 0.375 0.2623 O 4 -2.000 4e 0.127 0.314 0.3429 O 5 -2.000 4e 0.205 0.644 0.2121 O 6 -2.000 2d 1/2 0. 1/2 WYCK e8 d ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Te 1 0.0026 0.0021 0.0019 0.0001 0.0000 0.0002 Te 2 0.0092 0.0046 0.0018 0.0034 -0.0015 -0.0010 Cr 1 0.0018 0.0022 0.0007 0.0003 0.0000 -0.0002 O 1 0.0049 0.0037 0.0016 0.0019 0.0013 0.0005 O 2 0.0059 0.0057 0.0015 0.0031 0.0006 0.0008 O 3 0.0025 0.0052 0.0015 0.0002 0.0000 -0.0009 O 4 0.0003 0.0029 0.0029 -0.0007 -0.0011 -0.0011 O 5 0.0059 0.0033 0.0004 0.0016 0.0009 0.0016 O 6 0.0251 0.0121 0.0087 0.0081 -0.0003 0.0003 RVAL 0.034 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 5 DATE Recorded Jan 1, 1980 NAME Sodium dihydrogenphosphate hydrate FORM Na H2 (P O4) (H2 O) = H4 Na O5 P TITL Hydrogen bonding in the cristalline state. Structure of Na H2 P O4.H2 O (orthorhombic phase), and crystal chemistry of the Na H2 P O4.N(H2 O) series REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 359-363 AUT Catti M, FerrarisÿG CELL a=7.616 b=7.899 c=7.382 à=90.0 á=90.0 ç=90.0 V=444.1 D=2.06 Z=4 SGR P n a 21 (33) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP44 ANX ABX5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 5.000 4a 0.1262 0.3732 1/4 Na 1 1.000 4a -0.0007 -0.0179 0.4857 O 1 -2.000 4a 0.2817 0.4887 0.2389 O 2 -2.000 4a -0.0373 0.4497 0.3346 O 3 -2.000 4a 0.1662 0.207 0.3602 O 4 -2.000 4a 0.0744 0.3009 0.058 O 5 -2.000 4a 0.163 0.8492 0.2129 H 1 1.000 4a 0.255 0.17 0.32 H 2 1.000 4a 0.05 0.365 -0.04 H 3 1.000 4a 0.185 3/4 0.21 H 4 1.000 4a 0.27 0.88 0.23 WYCK a7 ITF H 1 B=4. ITF H 2 B=4. ITF H 3 B=4. ITF H 4 B=4. ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) P 1 0.7800 0.8000 1.1000 -0.0400 0.0600 -0.0100 Na 1 1.6900 1.4800 1.7600 -0.1500 0.0500 0.2300 O 1 1.2000 1.4000 2.1200 -0.5300 -0.0600 0.0200 O 2 1.1400 1.5700 2.4400 0.1500 0.1700 -0.6400 O 3 1.3100 1.4900 2.0600 0.0700 0.0800 0.6000 O 4 2.4800 1.3500 1.3000 -0.3300 -0.2400 -0.1300 O 5 2.0400 1.8600 2.5800 0.1400 -0.1600 -0.2600 RVAL 0.034 COL ICSD Collection Code 6 DATE Recorded Jan 1, 1980; updated Apr 30, 1987 NAME Aluminium dihydroxide trioxotellurate(IV) sulfate FORM Al2 (O H)2 (Te O3) (S O4) = H2 Al2 O9 S Te TITL Crystal structure of Al2(OH)2 Te O3 S O4 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 407-411 AUT Johansson G B, LindqvistÿO CELL a=7.013 b=9.539 c=4.880 à=90.0 á=92.7 ç=90.0 V=326.1 D=3.70 Z=2 SGR P 1 21/m 1 (11) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP30 ANX ABC2X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 4.000 2e 0.18867 1/4 0.31015 Al 1 3.000 4f 0.0544 0.5752 0.2552 S 1 6.000 2e 0.6069 1/4 0.9623 O 1 -2.000 2e -0.0067 1/4 0.5801 O 2 -2.000 4f 0.0686 0.392 0.0887 O 3 -2.000 4f 0.1682 0.4846 0.5657 O 4 -2.000 2e 0.4058 1/4 0.8663 O 5 -2.000 2e 0.625 1/4 0.2619 O 6 -2.000 4f 0.7031 0.376 0.8528 H 1 1.000 4f 4 Atoms not located in Unit Cell WYCK f4 e5 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Te 1 0.0049 0.0048 0.0051 0.0000 0.0003 0.0000 Al 1 0.0080 0.0044 0.0066 0.0004 0.0007 0.0000 S 1 0.0049 0.0092 0.0095 0.0000 0.0009 0.0000 O 1 0.0139 0.0080 0.0037 0.0000 0.0031 0.0000 O 2 0.0109 0.0030 0.0062 0.0008 -0.0014 0.0000 O 3 0.0045 0.0091 0.0085 -0.0007 0.0003 -0.0003 O 4 0.0054 0.0168 0.0250 0.0000 -0.0018 0.0000 O 5 0.0134 0.0414 0.0107 0.0000 -0.0008 0.0000 O 6 0.0106 0.0095 0.0221 -0.0015 0.0065 0.0001 RVAL 0.032 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 7 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Lithium dihydrogenphosphate(III) FORM Li H2 (P O3) = H2 Li O3 P TITL A neutron diffraction refinement of the crystal structure of lithium hydrogen phosphite,Li H2 P O3 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 412-414 AUT Johansson G B, LindqvistÿO CELL a=5.169 b=11.024 c=5.060 à=90.0 á=90.0 ç=90.0 V=288.3 Z=4 SGR P 21 n b (33) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP28 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 3.000 4a 0.245 0.1535 0.1802 O 1 -2.000 4a 0.2044 0.2868 0.2303 O 2 -2.000 4a 0.5443 0.1226 0.1661 O 3 -2.000 4a 0.1234 0.0696 0.3722 Li 1 1.000 4a 0.2617 0.4203 -0.0126 H 1 1.000 4a 0.6577 0.3712 0.4246 H 2 1.000 4a 0.1236 0.3405 0.5003 WYCK a5 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) P 1 0.0109 0.0021 0.0103 0.0000 -0.0004 0.0008 O 1 0.0195 0.0022 0.0130 0.0007 0.0036 0.0008 O 2 0.0118 0.0038 0.0145 0.0015 0.0021 0.0013 O 3 0.0132 0.0027 0.0187 0.0005 0.0035 0.0023 Li 1 0.0174 0.0038 0.0192 0.0001 0.0000 -0.0007 H 1 0.0335 0.0068 0.0203 -0.0002 -0.0084 0.0009 H 2 0.0195 0.0056 0.0203 -0.0007 0.0042 0.0000 REM NDS (neutron diffraction from a single crystal) RVAL 0.024 COL ICSD Collection Code 8 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME BARIUM TRITHIOTELLURATE(IV) FORM Ba Te S3 = Ba S3 Te TITL Structure cristalline d'un thiotellurite de baryum Ba Te S3. Comparaison avec d'autres groupements Te X3 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 444-448 AUT Jumas P J, RibesÿM, MaurinÿM, PhilippotÿE CELL a=7.490 b=6.898 c=10.942 à=90.0 á=90.0 ç=90.0 V=565.3 D=4.20 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP20 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 4c 0.2553 1/4 0.5865 Te 1 4.000 4c 0.5197 1/4 0.2441 S 1 -2.000 4c 0.3706 1/4 0.0548 S 2 -2.000 8d 0.378 0.5143 0.3408 WYCK d c3 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0193 0.0196 0.0154 0.0000 -0.0060 0.0000 Te 1 0.0150 0.0133 0.0160 0.0000 -0.0010 0.0000 S 1 0.0030 0.0630 0.0120 0.0000 0.0040 0.0000 S 2 0.0270 0.0030 0.0160 0.0050 -0.0090 -0.0100 RVAL 0.027 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 9 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME POTASSIUM COPPER PHOSPHATE HYDRATE FORM Cu K (P O4) (H2 O) = H2 Cu K O5 P TITL Structure cristalline de l'orthophosphate de cuivre-potassium monohydrate Cu K P O4 (H2 O) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 203-205 AUT Brunel M, Brunel-LauegtÿM, TordjmanÿI CELL a=10.538 b=6.783 c=6.721 à=90.0 á=93.0 ç=90.0 V=479.7 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP40 ANX ABCX5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cu 1 2.000 4e -0.00692 0.20391 0.22186 K 1 1.000 4e 0.31633 0.57615 0.537 P 1 5.000 4e 0.17619 0.4668 -0.00152 O 1 -2.000 4e 0.312 0.4661 -0.0601 O 2 -2.000 4e 0.1617 0.6136 0.1712 O 3 -2.000 4e 0.0846 0.5358 -0.1826 O 4 -2.000 4e 0.1283 0.2577 0.0478 O 5 -2.000 4e 0.46 0.3222 0.281 H 1 1.000 4e 0.422 0.348 0.176 H 2 1.000 4e 0.413 0.229 0.315 WYCK e8 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Cu 1 0.0025 0.0042 0.0045 0.0002 0.0003 0.0008 K 1 0.0050 0.0132 0.0092 0.0020 -0.0008 -0.0010 P 1 0.0019 0.0041 0.0042 0.0001 0.0003 -0.0001 O 1 0.0019 0.0093 0.0080 0.0006 0.0009 -0.0004 O 2 0.0026 0.0074 0.0064 -0.0002 0.0003 -0.0032 O 3 0.0032 0.0037 0.0056 0.0003 -0.0004 0.0001 O 4 0.0034 0.0046 0.0069 0.0001 0.0016 0.0010 O 5 0.0067 0.0211 0.0162 -0.0049 -0.0034 0.0088 RVAL 0.037 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 10 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME STRONTIUM CYCLO-TRIPHOSPHATE HEPTAHYDRATE FORM Sr3 (P3 O9)2 (H2 O)7 = H14 O25 P6 Sr3 TITL Structure cristalline du trimetaphosphate de strontium heptahydrate Sr3 (P3 O9)2 (H2 O) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 205-208 AUT Tordjman I, DurifÿA, GuitelÿJÿC CELL a=16.050 b=12.330 c=10.870 à=90.0 á=90.0 ç=90.0 V=2151.1 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP192 ANX A3B6X25 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sr 1 2.000 4c 0.10283 1/4 0.11589 Sr 2 2.000 4c 0.3316 1/4 -0.00255 Sr 3 2.000 4c 0.50341 3/4 0.25188 P 1 5.000 8d 0.28839 0.50401 0.47626 P 2 5.000 8d 0.12791 0.49174 0.34669 P 3 5.000 8d 0.13707 0.47083 0.61139 O 1 -2.000 8d 0.22833 0.48032 0.36029 O 2 -2.000 8d 0.09812 0.44314 0.47745 O 3 -2.000 8d 0.23319 0.44623 0.58495 O 4 -2.000 8d 0.36425 0.44167 0.45835 O 5 -2.000 8d 0.29244 0.62123 0.49907 O 6 -2.000 8d 0.09913 0.41854 0.24921 O 7 -2.000 8d 0.10522 0.60765 0.34322 O 8 -2.000 8d 0.10769 0.38986 0.70005 O 9 -2.000 8d 0.12508 0.5868 0.63498 OH2 10 -2.000 8d 0.47892 0.62443 0.44941 OH2 11 -2.000 4c 0.45286 1/4 0.2995 OH2 12 -2.000 4c -0.00142 1/4 0.50055 OH2 13 -2.000 4c 0.25168 1/4 0.23005 OH2 14 -2.000 4c 0.25168 3/4 0.27945 OH2 15 -2.000 4c 0.13004 3/4 0.10597 H 1 1.000 8d 56 Atoms not located in Unit Cell WYCK d13 c8 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Sr 1 0.0016 0.0022 0.0027 0.0000 -0.0001 0.0000 Sr 2 0.0019 0.0017 0.0027 0.0000 0.0002 0.0000 Sr 3 0.0016 0.0025 0.0021 0.0000 -0.0001 0.0000 P 1 0.0010 0.0016 0.0013 0.0001 0.0001 -0.0001 P 2 0.0013 0.0014 0.0012 0.0000 -0.0002 -0.0003 P 3 0.0018 0.0013 0.0014 -0.0000 -0.0003 0.0001 O 1 0.0015 0.0023 0.0021 -0.0002 0.0005 0.0009 O 2 0.0013 0.0029 0.0016 -0.0003 0.0007 0.0003 O 3 0.0015 0.0017 0.0023 0.0002 0.0003 0.0005 O 4 0.0015 0.0026 0.0043 0.0009 -0.0011 0.0002 O 5 0.0021 0.0022 0.0010 0.0007 0.0002 0.0002 O 6 0.0029 0.0029 0.0018 -0.0010 -0.0000 -0.0007 O 7 0.0024 0.0013 0.0024 -0.0001 -0.0010 0.0002 O 8 0.0021 0.0031 0.0022 -0.0003 0.0005 0.0016 O 9 0.0018 0.0035 0.0023 0.0002 0.0005 0.0006 O 10 0.0017 0.0025 0.0014 0.0007 0.0007 0.0005 O 11 0.0015 0.0046 0.0053 0.0000 -0.0008 0.0000 O 12 0.0020 0.0022 0.0025 0.0000 -0.0009 0.0000 O 13 0.0026 0.0045 0.0029 0.0000 -0.0003 0.0000 O 14 0.0037 0.0005 0.0010 0.0000 -0.0005 0.0000 O 15 0.0019 0.0009 0.0047 0.0000 0.0010 0.0000 RVAL 0.066 COL ICSD Collection Code 12 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Potassium heptachlorodigallate FORM K Ga2 Cl7 = Cl7 Ga2 K TITL Structure cristalline d un chlorocomplexe de gallium: K Ga2 Cl7 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 247-250 AUT Mascherpa Corral D, VitseÿP, PotierÿA, DarrietÿJ CELL a=11.822 b=8.944 c=10.708 à=90.0 á=90.0 ç=90.0 V=1132.2 Z=4 SGR P n a 21 (33) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP40 ANX AB2X7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ga 1 3.000 4a 0.3874 0.3814 0.2443 Ga 2 3.000 4a 0.175 0.4317 1/2 Cl 1 -1.000 4a 0.2561 0.26 0.3706 Cl 2 -1.000 4a 0.2861 0.4511 0.6585 Cl 3 -1.000 4a 0.2929 0.4842 0.0997 Cl 4 -1.000 4a 0.0144 0.3379 0.5524 Cl 5 -1.000 4a 0.4708 0.5363 0.6372 Cl 6 -1.000 4a 0.1582 0.6298 0.3906 Cl 7 -1.000 4a 0.4917 0.1971 0.1908 K 1 1.000 4a 0.1168 0.3701 0.8878 WYCK a10 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ga 1 0.0002 0.0003 0.0002 0.0002 0.0002 0.0003 Ga 2 0.0002 0.0003 0.0002 0.0002 0.0002 0.0003 Cl 1 0.0004 0.0006 0.0005 0.0005 0.0005 0.0006 Cl 2 0.0005 0.0001 0.0007 0.0007 0.0005 0.0008 Cl 3 0.0007 0.0009 0.0007 0.0007 0.0006 0.0007 Cl 4 0.0005 0.0008 0.0008 0.0005 0.0005 0.0007 Cl 5 0.0005 0.0009 0.0008 0.0005 0.0007 0.0008 Cl 6 0.0005 0.0007 0.0008 0.0005 0.0005 0.0007 Cl 7 0.0005 0.0009 0.0006 0.0005 0.0005 0.0006 K 1 0.0005 0.0010 0.0010 0.0007 0.0007 0.0010 RVAL 0.064 COL ICSD Collection Code 14 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME LITHIUM NEODYMIUM CYCLO-TETRAPHOSPHATE FORM Li Nd P4 O12 = Li Nd O12 P4 TITL An efficient laser material, lithium neodymium phosphate Li Nd P4 O12 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 266-268 AUT Koizumi H CELL a=9.844 b=7.008 c=13.250 à=90.0 á=90.1 ç=90.0 V=914.1 Z=4 SGR I 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mI72 ANX ABC4X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Nd 1 3.000 4e 1/2 0.5501 1/4 P 1 5.000 8f 0.2247 0.307 0.3889 P 2 5.000 8f 0.3021 0.9081 0.399 O 1 -2.000 8f 0.1193 0.2551 0.3153 O 2 -2.000 8f 0.3155 0.4689 0.3651 O 3 -2.000 8f 0.1554 0.8642 0.3806 O 4 -2.000 8f 0.4072 0.849 0.3238 O 5 -2.000 8f 0.1488 0.3364 0.4937 O 6 -2.000 8f 0.3231 0.1321 0.4095 Li 1 1.000 4e 1/2 0.0536 1/4 WYCK f8 e2 ITF Li 1 B=0.98 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Nd 1 0.0023 0.0047 0.0009 0.0000 0.0001 0.0000 P 1 0.0026 0.0061 0.0009 0.0001 0.0002 0.0002 P 2 0.0029 0.0059 0.0009 -0.0001 0.0001 0.0000 O 1 0.0033 0.0063 0.0010 0.0012 0.0003 0.0003 O 2 0.0045 0.0055 0.0019 -0.0017 0.0005 0.0004 O 3 0.0033 0.0063 0.0017 0.0003 -0.0009 0.0002 O 4 0.0037 0.0063 0.0018 0.0002 0.0010 0.0002 O 5 0.0033 0.0099 0.0006 0.0002 -0.0002 -0.0004 O 6 0.0033 0.0016 0.0021 0.0009 0.0000 -0.0000 RVAL 0.035 COL ICSD Collection Code 15 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Manganese chromium(II) iodide (.7/.3/2) - beta FORM (Mn0.6666 Cr0.3333) I2 = Cr.3333 I2 Mn.6666 TITL Manganese(II) chrome(II) diiodure: phase beta des (Mn,Cr)I2 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 311-312 AUT Guen L, Nguyen Huy Dung CELL a=7.441 b=7.448 c=3.978 à=90.0 á=90.0 ç=113.7 V=201.9 Z=2 SGR B 1 1 2/m (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mB6 ANX AX2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- I 1 -1.000 4i 0.7374 0.2417 0. Mn 1 2.000 2a 0. 0. 0. 0.6666 Cr 1 2.000 2a 0. 0. 0. 0.3333 WYCK i a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) I 1 0.0083 0.0069 0.0023 0.0014 0.0000 0.0000 Mn 1 0.0100 0.0012 0.0260 0.0020 0.0000 0.0000 Cr 1 0.1000 0.0012 0.0260 0.0020 0.0000 0.0000 RVAL 0.065 COL ICSD Collection Code 16 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME DITHALLIUM LEAD HEXANITROCUPRATE FORM Tl2 Pb Cu (N O2)6 = Cu N6 O12 Pb Tl2 TITL Thallium lead hexanitrocuprate(ii) at 295 K REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 326-328 AUT Takagi S, JoestenÿMÿD, LenhertÿPÿG CELL a=10.734 b=10.734 c=10.734 à=90.0 á=90.0 ç=90.0 V=1236.9 Z=4 SGR F m -3 (202) - cubic CLAS m-3 (Hermann-Mauguin) - Th (Schoenflies) PRS cF88 ANX ABC2D6X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cu 1 2.000 4a 0. 0. 0. Pb 1 2.000 4b 0. 0. 1/2 Tl 1 1.000 8c 1/4 1/4 1/4 O 1 -2.000 48h 0.09922 0. 0.25861 N 1 3.000 24e 0. 0. 0.19727 WYCK h e c b a ITF Cu 1 B=1.35 ITF Pb 1 B=1.47 ITF Tl 1 B=2.95 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) O 1 2.0100 3.2100 3.3800 0.0000 -0.3800 0.0000 N 1 2.2600 1.7500 2.6100 0.0000 0.0000 0.0000 REM TEM 295 RVAL 0.036 COL ICSD Collection Code 17 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Potassium trans-bis(carbonato)tetraaquacobaltate(II) FORM K2 (Co (C O3)2 (H2 O)4) = C2 H8 Co K2 O10 TITL The crystal and molecular structure of dipotassium trans- dicarbonato-tetraaquocobalt(II), trans-K2 (Co (Co3)2 (H2 O)4) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 466-470 AUT Harlow R L, SimonsenÿSÿH CELL a=11.450 b=6.184 c=6.817 à=90.0 á=99.5 ç=90.0 V=476.1 Z=2 SGR P 1 21/n 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP46 ANX AB2C2X10 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Co 1 2.000 2b 1/2 1/2 1/2 K 1 1.000 4e 0.31494 0.14754 0.08588 C 1 4.000 4e 0.32086 0.15262 0.57845 O 1 -2.000 4e 0.34941 0.30923 0.47004 O 2 -2.000 4e 0.21909 0.06173 0.53204 O 3 -2.000 4e 0.39374 0.08714 0.73204 O 4 -2.000 4e 0.5927 0.27205 0.7031 O 5 -2.000 4e 0.55212 0.33189 0.25671 H 1 1.000 4e 0.633 0.325 0.821 H 2 1.000 4e 0.524 0.216 0.719 H 3 1.000 4e 0.606 0.386 0.196 H 4 1.000 4e 0.576 0.207 0.267 WYCK e7 b ITF H 1 U=0.059 ITF H 2 U=0.047 ITF H 3 U=0.014 ITF H 4 U=0.041 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Co 1 0.0984 0.1065 0.1195 -0.0029 0.0185 0.1340 K 1 0.1825 0.1521 0.1648 -0.0018 0.0445 -0.0058 C 1 0.0127 0.0106 0.0121 -0.0002 0.0039 -0.0012 O 1 0.0137 0.0152 0.0154 -0.0030 0.0012 0.0039 O 2 0.0138 0.0172 0.0209 -0.0046 0.0043 -0.0013 O 3 0.0192 0.0166 0.0144 -0.0017 0.0004 0.0034 O 4 0.0137 0.0176 0.0183 -0.0001 0.0011 0.0028 O 5 0.0232 0.0150 0.0216 0.0017 0.0108 0.0005 RVAL 0.024 COL ICSD Collection Code 19 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Sodium mue-carbonyldiphosphonate(IV) dihydrate FORM Na4 (C O (P O3)2) (H2 O)2 = C H4 Na4 O9 P2 TITL The crystal and molecular structure of carbonyldiphosphonate tetrasodium dihydrate REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 488-492 AUT Uchtman V A, JandacekÿRÿJ CELL a=8.489 b=8.489 c=6.468 à=90.0 á=90.0 ç=90.0 V=466.1 Z=2 SGR P -4 (81) - tetragonal CLAS -4 (Hermann-Mauguin) - S4 (Schoenflies) PRS tP40 ANX AB2C4X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 4.000 4d 0.3313 -0.0913 0.207 C 1 2.000 2c 1/2 0. 0.3502 O 1 -2.000 2c 1/2 0. 0.5454 O 2 -2.000 4d 0.3879 -0.2624 0.1937 O 3 -2.000 4d 0.1843 -0.0699 0.3366 O 4 -2.000 4d 0.3242 -0.011 -0.0035 O 5 -2.000 4d 0.3201 0.3467 0.3423 H 1 1.000 4d 0.413 0.324 0.293 H 2 1.000 4d 0.311 0.355 0.461 Na 1 1.000 4d 0.0708 0.1813 0.2987 Na 2 1.000 4d 0.4614 0.2006 0.862 WYCK d7 c2 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) P 1 0.0027 0.0035 0.0028 -0.0044 -0.0000 0.0000 C 1 0.0050 0.0022 0.0043 0.0001 0.0000 0.0000 O 1 0.0100 0.0103 0.0031 -0.0046 0.0000 0.0000 O 2 0.0052 0.0049 0.0111 -0.0001 -0.0016 -0.0014 O 3 0.0046 0.0084 0.0067 -0.0001 0.0011 -0.0010 O 4 0.0082 0.0076 0.0047 -0.0017 -0.0017 0.0029 O 5 0.0074 0.0098 0.0101 0.0021 -0.0002 0.0023 Na 1 0.0061 0.0067 0.0063 -0.0007 -0.0008 0.0029 Na 2 0.0057 0.0072 0.0087 0.0005 0.0002 0.0033 RVAL 0.037 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 20 DATE Recorded Jan 1, 1980; updated Feb 27, 1987 NAME SODIUM THIOARSENATE HEPTAHYDRATE FORM Na3 (As O3 S) (H2 O)7 = H14 As Na3 O10 S TITL Structure christalline de Na3 As O3 (H2 O)7 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 516-520 AUT Palazzi M CELL a=6.708 b=6.920 c=12.681 à=90.0 á=90.0 ç=91.8 V=588.3 Z=2 SGR P 1 1 21 (4) - monoclinic CLAS 2 (Hermann-Mauguin) - C2 (Schoenflies) PRS mP58 ANX AB3XY10 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- As 1 5.000 2a 0.1997 0.1976 0.35 S 1 -2.000 2a 0.1425 0.1123 0.1904 O 1 -2.000 2a 0.3169 0.021 0.4076 O 2 -2.000 2a -0.0175 0.2335 0.4139 O 3 -2.000 2a 0.3397 0.4023 0.3598 OH2 4 -2.000 2a 0.373 0.7023 0.2264 OH2 5 -2.000 2a 0.2926 0.0641 0.8946 OH2 6 -2.000 2a 0.1047 0.7028 0.4479 OH2 7 -2.000 2a 0.4917 0.4915 0.5537 OH2 8 -2.000 2a 0.267 0.5298 0.8104 OH2 9 -2.000 2a 0.3758 0.9679 0.6192 OH2 10 -2.000 2a 0.0064 0.3727 0.6085 Na 1 1.000 2a 0.2246 0.2019 0.7323 Na 2 1.000 2a 0.2133 0.6602 0.6311 Na 3 1.000 2a 0.2181 0.3382 0.9934 H 1 1.000 2a 3/8 0.589 0.268 H 2 1.000 2a 0.416 0.67 0.162 H 3 1.000 2a 0.203 -0.052 0.908 H 4 1.000 2a 0.429 0.02 0.89 H 5 1.000 2a 0.146 0.584 0.422 H 6 1.000 2a 0.206 0.801 0.411 H 7 1.000 2a 0.416 0.435 0.499 H 8 1.000 2a 0.526 0.395 0.608 H 9 1.000 2a 0.39 0.578 0.82 H 10 1.000 2a 0.387 0.01 0.546 H 11 1.000 2a 0.472 0.042 0.659 H 12 1.000 2a -0.03 0.331 0.529 H 13 1.000 2a 0.88 0.317 0.637 H 14 1.000 2a 0.182 0.607 0.862 WYCK a15 ITF H 1 B=2.59 ITF H 2 B=2.59 ITF H 3 B=2.36 ITF H 4 B=2.36 ITF H 5 B=2.86 ITF H 6 B=2.86 ITF H 7 B=2.87 ITF H 8 B=2.87 ITF H 9 B=2.86 ITF H 10 B=2.26 ITF H 11 B=2.26 ITF H 12 B=2.92 ITF H 13 B=2.92 ITF H 14 B=2.86 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) As 1 0.0077 0.0081 0.0022 0.0002 -0.0001 0.0001 S 1 0.0111 0.0098 0.0032 0.0004 -0.0005 -0.0002 O 1 0.0180 0.0156 0.0035 0.0017 -0.0002 0.0006 O 2 0.0090 0.0120 0.0035 0.0000 -0.0002 -0.0007 O 3 0.0107 0.0164 0.0049 0.0014 -0.0014 -0.0016 O 4 0.0211 0.0090 0.0034 -0.0001 0.0002 -0.0013 O 5 0.0114 0.0097 0.0044 -0.0008 0.0009 0.0013 O 6 0.0128 0.0172 0.0042 -0.0038 0.0011 0.0014 O 7 0.0181 0.0172 0.0034 0.0033 -0.0012 0.0004 O 8 0.0191 0.0157 0.0042 0.0042 0.0016 -0.0004 O 9 0.0095 0.0109 0.0038 -0.0001 0.0008 0.0015 O 10 0.0175 0.0100 0.0046 -0.0007 -0.0006 0.0002 Na 1 0.0193 0.0162 0.0039 0.0038 -0.0004 -0.0006 Na 2 0.0130 0.0127 0.0041 0.0004 -0.0007 -0.0010 Na 3 0.0132 0.0172 0.0047 0.0026 0.0010 0.0006 RVAL 0.054 COL ICSD Collection Code 22 DATE Recorded Jan 1, 1980; updated Oct 11, 1988 NAME Sodium chlorate(III) FORM Na (Cl O2) = Cl Na O2 TITL Anhydrous sodium chlorite REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 610-612 AUT Tarimci C, RosensteinÿRÿD, SchemppÿE CELL a=6.442 b=6.442 c=6.456 à=90.0 á=120.6 ç=90.0 V=230.6 Z=4 SGR I 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mI16 ANX ABX2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- O 1 -2.000 8f -0.1341 0.2923 0.3425 Na 1 1.000 4e 0. 0.3662 3/4 Cl 1 3.000 4e 0. 0.1507 1/4 WYCK f e2 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) O 1 0.0082 0.0134 0.0183 -0.0029 0.0028 -0.0009 Na 1 0.0119 0.0111 0.0161 0.0000 0.0061 0.0000 Cl 1 0.0089 0.0064 0.0217 0.0000 0.0041 0.0000 RVAL 0.056 COL ICSD Collection Code 23 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME TETRAAMMINEPALLADIUM CHLORIDE HYDRATE FORM Pd (N H3)4 Cl2 (H2 O) = H14 Cl2 N4 O Pd TITL Tetraamminepalladium(II) chloride monohydrate: the location of the water molecule REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 634-636 AUT Bell J D, BowlesÿJÿC, CummingÿHÿJ, HallÿD, HollandÿRÿV CELL a=10.337 b=10.337 c=4.270 à=90.0 á=90.0 ç=90.0 V=456.3 Z=2 SGR P 4/m b m (127) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP44 ANX AX2YZ4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pd 1 2.000 2a 0. 0. 0. Cl 1 -1.000 4h 0.2876 0.7876 1/2 NH3 1 -3.000 8i 0.1964 0.0314 0. OH2 1 -2.000 4f 0. 1/2 0.269 0.5 H 1 1.000 16l 28 Atoms not located in Unit Cell WYCK i h f a ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Pd 1 0.0057 0.0057 0.0400 0.0000 0.0000 0.0000 Cl 1 0.0106 0.0106 0.0480 0.0030 0.0000 0.0000 N 1 0.0053 0.0089 0.0710 0.0013 0.0000 0.0000 O 1 0.0460 0.0460 0.3630 -0.0310 0.0000 0.0000 RVAL 0.057 TEST At least one temperature factor missing in the paper. (Code 53) TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 24 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME TRICAESIUM PENTACHLOROMANGANATE(II) FORM Cs3 Mn Cl5 = Cl5 Cs3 Mn TITL Crystal structure of Cs3 Mn Cl5 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 631-632 AUT Goodyear J, KennedyÿDÿJ CELL a=9.210 b=9.210 c=14.970 à=90.0 á=90.0 ç=90.0 V=1269.8 D=3.35 Z=4 SGR I 4/m c m (140) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI36 ANX AB3X5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cs 1 1.000 4a 0. 0. 1/4 Cs 2 1.000 8h 0.1643 0.6643 0. Mn 1 2.000 4b 0. 1/2 1/4 Cl 1 -1.000 4c 0. 0. 0. Cl 2 -1.000 16l 0.143 0.643 0.6546 WYCK l h c b a ITF Cs 1 B=2.62(0) ITF Cs 2 B=1.77(0) ITF Mn 1 B=1.54(0) ITF Cl 1 B=1.74(0) ITF Cl 2 B=2.52(0) RVAL 0.096 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 25 DATE Recorded Jan 1, 1980; updated Dec 30, 1992 NAME OCTASILVER GERMANIUM HEXATELLURIDE - gamma FORM Ag8 Ge Te6 = Ag8 Ge Te6 TITL Structure cristalline de Ag8 Ge Te6 (gamma) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 692-696 AUT Rysanek N, LaruelleÿP, KattyÿA CELL a=11.566 b=11.566 c=11.566 à=90.0 á=90.0 ç=90.0 V=1547.2 Z=4 SGR F -4 3 m (216) - cubic CLAS -43m (Hermann-Mauguin) - Td (Schoenflies) PRS cF60 ANX AB8X6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 -2.000 4a 0. 0. 0. Te 2 -2.000 24g 3/4 3/4 0.795 0.167 Te 3 -2.000 16e 0.377 0.377 0.377 Ge 1 4.000 4c 1/4 1/4 1/4 Ag 1 1.000 48h 0.326 0.326 0.981 0.111 Ag 2 1.000 48h 0.148 0.148 0.056 0.111 Ag 3 1.000 48h 0.11 0.11 0.04 0.111 Ag 4 1.000 48h 0.531 0.531 0.593 0.111 Ag 5 1.000 48h 0.463 0.463 0.794 0.111 Ag 6 1.000 48h 0.442 0.442 0.782 0.111 WYCK h6 g e c a ITF Te 1 B=1.78(0) ITF Ge 1 B=1.2 ITF Ag 1 B=3.2 ITF Ag 2 B=3. ITF Ag 3 B=3. ITF Ag 4 B=3. ITF Ag 5 B=3. ITF Ag 6 B=3. ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Te 2 0.0190 0.0022 0.0022 0.0000 0.0000 0.0020 Te 3 0.0035 0.0035 0.0035 -0.0006 0.0000 0.0000 RVAL 0.074 TEST Difference between the formula calculated from the PARM record and the FORM record tolerable. (Code 21) COL ICSD Collection Code 26 DATE Recorded Aug 6, 1986; updated Aug 6, 1986 NAME SODIUM DIHYDROGENSILICATE HEPTAHYDRATE FORM Na2 (H2 Si O4) (H2 O)7 = H16 Na2 O11 Si TITL Sodium silicate hydrates. V. The crystal structure of Na2 O Si O2 (H2 O) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 705-710 AUT Dent Glasser L S, JamiesonÿPÿB CELL a=8.960 b=13.540 c=9.990 à=90.0 á=119.6 ç=90.0 V=1053.8 D=1.67 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP120 ANX AB2X11 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 4e 0.3447 0.2372 0.2618 Na 2 1.000 4e 0.3443 0.0742 0.9893 Si 1 4.000 4e 0.7073 -0.0779 0.5014 O 1 -2.000 4e 0.6502 0.032 0.4397 O 2 -2.000 4e 0.7905 0.1392 0.4168 OH1 3 -2.000 4e 0.8496 0.0751 0.6916 OH1 4 -2.000 4e 0.5447 0.1394 0.4926 OH2 5 -2.000 4e 0.1594 0.2093 0.8458 OH2 6 -2.000 4e 0.5025 0.0783 0.8552 OH2 7 -2.000 4e 0.1909 0.0884 0.1317 OH2 8 -2.000 4e 0.1366 0.1692 0.5434 OH2 9 -2.000 4e 0.5205 0.1992 0.1532 OH2 10 -2.000 4e 0.8531 0.0442 0.2052 OH2 11 -2.000 4e 0.8382 0.1619 0.9487 H 1 1.000 4e 0.92 0.05 0.71 H 2 1.000 4e 0.46 0.1 0.49 H 3 1.000 4e 0.08 0.16 0.79 H 4 1.000 4e 0.15 0.26 0.92 H 5 1.000 4e 0.46 0.03 0.76 H 6 1.000 4e 0.63 0.08 0.89 H 7 1.000 4e 0.2 0.03 0.13 H 8 1.000 4e 0.13 0.08 0.07 H 9 1.000 4e 0.21 0.11 0.55 H 10 1.000 4e 0.04 0.16 0.51 H 11 1.000 4e 0.64 0.17 0.25 H 12 1.000 4e 0.52 0.26 0.13 H 13 1.000 4e 0.83 0.08 0.27 H 14 1.000 4e 0.85 0.11 0.15 H 15 1.000 4e 0.82 0.23 0.95 H 16 1.000 4e 0.84 0.13 0.87 WYCK e14 ITF Na 1 B=2.77 ITF Na 2 B=2.61 ITF Si 1 B=1.5 ITF O 1 B=2.4 ITF O 2 B=2. ITF O 3 B=2. ITF O 4 B=1.9 ITF O 5 B=2.6 ITF O 6 B=2.4 ITF O 7 B=3.2 ITF O 8 B=2.4 ITF O 9 B=2.1 ITF O 10 B=2.5 ITF O 11 B=2.6 ITF H 1 B=2.8 ITF H 2 B=2.8 ITF H 3 B=2.8 ITF H 4 B=2.8 ITF H 5 B=2.8 ITF H 6 B=2.8 ITF H 7 B=2.8 ITF H 8 B=2.8 ITF H 9 B=2.8 ITF H 10 B=2.8 ITF H 11 B=2.8 ITF H 12 B=2.8 ITF H 13 B=2.8 ITF H 14 B=2.8 ITF H 15 B=2.8 ITF H 16 B=2.8 RVAL 0.071 TEST Coordinates are those given in the paper but are obviously wrong. (Code 74) COL ICSD Collection Code 27 DATE Recorded Oct 2, 1985; updated Oct 2, 1985 NAME Pentacalcium catena-mue-perarsenido-bis(diarsenidogallate(0)) FORM Ca5 Ga2 As6 = As6 Ca5 Ga2 TITL Etude structurale de Ca5 Ga2 As6 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 726-728 AUT Verdier, L'HaridonÿPÿ0, MaunayeÿM, LaurentÿY CELL a=13.224 b=11.357 c=4.138 à=90.0 á=90.0 ç=90.0 V=621.5 Z=2 SGR P b a m (55) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP26 ANX A5N2X2Y4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- As 1 -2.000 4g 0.4023 0.8441 0. As 2 -2.000 4h 0.1814 0.6609 1/2 As 3 -1.000 4g 0.4073 0.4811 0. Ga 1 0.000 4g 0.2868 0.6725 0. Ca 1 2.000 4h 0.4865 0.6755 1/2 Ca 2 2.000 4h 0.2515 0.4107 1/2 Ca 3 2.000 2a 0. 1/2 1/2 WYCK h3 g3 a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) As 1 0.0023 0.0013 0.0112 -0.0006 0.0000 0.0000 As 2 0.0020 0.0011 0.0153 -0.0003 0.0000 0.0000 As 3 0.0022 0.0015 0.0180 0.0002 0.0000 0.0000 Ga 1 0.0023 0.0013 0.0174 -0.0009 0.0000 0.0000 Ca 1 0.0026 0.0007 0.0245 0.0001 0.0000 0.0000 Ca 2 0.0023 0.0005 0.0222 0.0002 0.0000 0.0000 Ca 3 0.0016 0.0020 0.0233 0.0009 0.0000 0.0000 RVAL 0.059 COL ICSD Collection Code 28 DATE Recorded Jan 1, 1980; updated Oct 28, 1988 NAME Zinc hexakis(iodato)plumbate hexahydrate FORM Zn (Pb (I O3)6) (H2 O)6 = H12 I6 O24 Pb Zn TITL Die Kristallstruktur von Zinkhexajodatoplumbat(IV)-Hexahydrat REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 753-758 AUT Zloczysti S, HartlÿH, FrydrychÿR CELL a=6.905 b=7.285 c=10.976 à=97.2 á=104.2 ç=88.1 V=531.1 D=4.35 Z=1 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP44 ANX ABC6X24 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 4.000 1a 0. 0. 0. I 1 5.000 2i 0.96284 0.94443 0.32608 I 2 5.000 2i 0.03176 0.44828 0.17644 I 3 5.000 2i 0.51989 0.25823 0.00117 O 1 -2.000 2i 0.8299 0.9623 0.5503 O 2 -2.000 2i 0.0093 0.2967 0.6522 O 3 -2.000 2i 0.9127 0.0622 0.8042 O 4 -2.000 2i 0.093 0.2723 0.0482 O 5 -2.000 2i 0.8588 0.312 0.2246 O 6 -2.000 2i 0.253 0.4119 0.2921 O 7 -2.000 2i 0.3177 0.9428 0.0134 O 8 -2.000 2i 0.3163 0.571 0.0253 O 9 -2.000 2i 0.6467 0.773 0.1543 O 10 -2.000 2i 0.5364 0.1604 0.3644 O 11 -2.000 2i 0.4823 0.774 0.366 O 12 -2.000 2i 0.7191 0.485 0.4525 Zn 1 2.000 1f 1/2 0. 1/2 H 1 1.000 2i 12 Atoms not located in Unit Cell WYCK i15 f a ITF O 1 B=1.58 ITF O 2 B=1.77 ITF O 3 B=1.49 ITF O 4 B=1.84 ITF O 5 B=2.58 ITF O 6 B=2.34 ITF O 7 B=1.76 ITF O 8 B=1.74 ITF O 9 B=1.87 ITF O 10 B=2.48 ITF O 11 B=2.38 ITF O 12 B=3.24 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Pb 1 0.9760 1.3200 0.7700 -0.1420 0.2090 0.0060 I 1 1.2980 1.5300 0.8070 0.0580 0.2060 -0.0360 I 2 1.6400 1.2700 0.9940 0.0570 0.3040 0.0400 I 3 1.1080 1.2900 1.0460 -0.0400 0.2250 -0.0050 Zn 1 1.7200 1.5700 0.9400 -0.0140 0.5400 -0.0450 RVAL 0.049 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 29 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME NIOBIUM OXIDE FORM Nb2 O5 = Nb2 O5 TITL Structure refinement of h-Nb2 O5 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 764-767 AUT Kato K CELL a=21.153 b=3.823 c=19.356 à=90.0 á=119.8 ç=90.0 V=1358.4 Z=14 SGR P 1 2/m 1 (10) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP99 ANX A29X70 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Nb 1 5.000 2i 0. 0.2285 0. Nb 2 5.000 1g 1/2 0. 1/2 Nb 3 5.000 2m 0.1643 0. 0.00353 Nb 4 5.000 2m 0.23623 0. 0.23134 Nb 5 5.000 2m 0.30284 0. 0.45456 Nb 6 5.000 2m 0.36087 0. 0.04553 Nb 7 5.000 2m 0.43325 0. 0.27741 Nb 8 5.000 2m 0.5627 0. 0.09346 Nb 9 5.000 2m 0.62943 0. 0.32219 Nb 10 5.000 2n 0.09353 1/2 0.20187 Nb 11 5.000 2n 0.15921 1/2 0.4241 Nb 12 5.000 2n 0.7033 1/2 0.12414 Nb 13 5.000 2n 0.77056 1/2 0.35151 Nb 14 5.000 2n 0.89895 1/2 0.16353 Nb 15 5.000 2n 0.96461 1/2 0.38928 O 1 -2.000 1f 0. 1/2 1/2 O 2 -2.000 1h 1/2 1/2 1/2 O 3 -2.000 2m 0.118 0. 0.2012 O 4 -2.000 2m 0.1867 0. 0.4314 O 5 -2.000 2m 0.1931 0. 0.1067 O 6 -2.000 2m 0.2639 0. 0.3395 O 7 -2.000 2m 0.2619 0. 0.0139 O 8 -2.000 2m 0.3257 0. 0.2417 O 9 -2.000 2m 0.3971 0. 0.479 O 10 -2.000 2m 0.4032 0. 0.1497 O 11 -2.000 2m 0.4624 0. 0.3833 O 12 -2.000 2m 0.4611 0. 0.0382 O 13 -2.000 2m 0.5344 0. 0.2954 O 14 -2.000 2m 0.5898 0. 0.1959 O 15 -2.000 2m 0.6701 0. 0.4306 O 16 -2.000 2m 0.6707 0. 0.0961 O 17 -2.000 2m 0.7411 0. 0.3357 O 18 -2.000 2m 0.8858 0. 0.1341 O 19 -2.000 2m 0.9412 0. 0.0303 O 20 -2.000 2m 0.9638 0. 0.3798 O 21 -2.000 2n 0.0608 1/2 0.0837 O 22 -2.000 2n 0.0668 1/2 0.4051 O 23 -2.000 2n 0.1327 1/2 0.3122 O 24 -2.000 2n 0.2062 1/2 0.2184 O 25 -2.000 2n 0.2764 1/2 0.4504 O 26 -2.000 2n 0.3551 1/2 0.0113 O 27 -2.000 2n 0.4275 1/2 0.2616 O 28 -2.000 2n 0.5855 1/2 0.0884 O 29 -2.000 2n 0.6535 1/2 0.3176 O 30 -2.000 2n 0.7263 1/2 0.2257 O 31 -2.000 2n 0.7987 1/2 0.4577 O 32 -2.000 2n 0.7917 1/2 0.1318 O 33 -2.000 2n 0.8613 1/2 0.3614 O 34 -2.000 2n 0.8474 1/2 0.0283 O 35 -2.000 2n 0.928 1/2 0.2664 O 36 -2.000 2n -0.0029 1/2 0.1762 WYCK n22 m25 i h g f ITF O 1 B=1.16 ITF O 2 B=1.26 ITF O 3 B=0.56 ITF O 4 B=0.45 ITF O 5 B=0.7 ITF O 6 B=0.75 ITF O 7 B=0.73 ITF O 8 B=0.92 ITF O 9 B=0.93 ITF O 10 B=0.74 ITF O 11 B=1.07 ITF O 12 B=0.4 ITF O 13 B=0.85 ITF O 14 B=0.63 ITF O 15 B=0.65 ITF O 16 B=0.36 ITF O 17 B=0.46 ITF O 18 B=0.49 ITF O 19 B=0.68 ITF O 20 B=0.97 ITF O 21 B=0.91 ITF O 22 B=0.89 ITF O 23 B=0.67 ITF O 24 B=0.45 ITF O 25 B=0.44 ITF O 26 B=0.44 ITF O 27 B=0.87 ITF O 28 B=0.44 ITF O 29 B=0.39 ITF O 30 B=0.69 ITF O 31 B=0.78 ITF O 32 B=0.73 ITF O 33 B=0.95 ITF O 34 B=0.46 ITF O 35 B=0.83 ITF O 36 B=0.72 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Nb 1 0.0004 0.0257 0.0005 0.0003 0.0000 0.0000 Nb 2 0.0005 0.0469 0.0008 0.0003 0.0000 0.0000 Nb 3 0.0004 0.0105 0.0004 0.0002 0.0000 0.0000 Nb 4 0.0003 0.0096 0.0006 0.0002 0.0000 0.0000 Nb 5 0.0004 0.0088 0.0008 0.0003 0.0000 0.0000 Nb 6 0.0004 0.0068 0.0004 0.0002 0.0000 0.0000 Nb 7 0.0004 0.0471 0.0005 0.0002 0.0000 0.0000 Nb 8 0.0003 0.0068 0.0004 0.0002 0.0000 0.0000 Nb 9 0.0004 0.0080 0.0005 0.0003 0.0000 0.0000 Nb10 0.0004 0.0114 0.0006 0.0003 0.0000 0.0000 Nb11 0.0004 0.0085 0.0008 0.0003 0.0000 0.0000 Nb12 0.0003 0.0069 0.0004 0.0002 0.0000 0.0000 Nb13 0.0003 0.0086 0.0005 0.0002 0.0000 0.0000 Nb14 0.0004 0.0101 0.0004 0.0002 0.0000 0.0000 Nb15 0.0005 0.0541 0.0005 0.0003 0.0000 0.0000 RVAL 0.052 TEST Difference between the formula calculated from the PARM record and the FORM record tolerable. (Code 21) TEST Deviation of the charge sum from zero tolerable. (Code 22) COL ICSD Collection Code 30 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME DIYTTERBIUM IRON DIIRON(III) OXIDE FORM Yb2 Fe3 O7 = Fe3 O7 Yb2 TITL Structure cristalline de la phase Yb2 Fe3 O7 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 749-752 AUT Malaman B, EvrardÿO, TannieresÿN CELL a=3.470 b=3.470 c=28.450 à=90.0 á=90.0 ç=120.0 V=296.7 Z=2 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP24 ANX AB2C2X7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Yb 1 3.000 4f 1/3 2/3 0.1482 Fe 1 2.000 2b 0. 0. 1/4 Fe 2 3.000 4f 2/3 1/3 0.4574 O 1 -2.000 4e 0. 0. 0.32 O 2 -2.000 4f 2/3 1/3 0.385 O 3 -2.000 4f 1/3 2/3 0.465 O 4 -2.000 2c 1/3 2/3 1/4 WYCK f4 e c b ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Yb 1 0.0177 0.0177 0.0177 0.0013 0.0000 0.0000 Fe 1 0.0486 0.0486 0.0486 0.0002 0.0000 0.0000 Fe 2 0.0463 0.0463 0.0463 0.0000 0.0000 0.0000 O 1 0.0931 0.0931 0.0931 0.0024 0.0000 0.0000 O 2 0.0247 0.0247 0.0247 0.0014 0.0000 0.0000 O 3 0.0905 0.0905 0.0905 0.0025 0.0000 0.0000 O 4 0.1028 0.1028 0.1028 0.0030 0.0000 0.0000 RVAL 0.061 COL ICSD Collection Code 31 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Caesium pentachlororhenate(IV)-mue-oxopentachlororhenate(V) FORM Cs3 Re2 O Cl10 = Cl10 Cs3 O Re2 TITL The crystal and molecular structure of a new type of paramagnetic binuclear rhenium(IV) compound. Cs3 Re2 O Cl10 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 867-869 AUT Lis T, Jezowska-TrzebiatowskaÿB CELL a=7.393 b=7.393 c=17.510 à=90.0 á=90.0 ç=90.0 V=957.0 Z=2 SGR I 4/m m m (139) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI32 ANX A2B3XY10 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Re 1 4.500 4e 0. 0. 0.1046 Cs 1 1.000 4d 0. 1/2 1/4 Cs 2 1.000 2b 0. 0. 1/2 O 1 -2.000 2a 0. 0. 0. Cl 1 -1.000 4e 0. 0. 0.24049 Cl 2 -1.000 16m 0.22449 0.22449 0.11047 WYCK m e2 d b a ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Re 1 1.4500 1.4500 1.2100 0.0000 0.0000 0.0000 Cs 1 2.4100 2.4100 2.4000 0.0000 0.0000 0.0000 Cs 2 2.1600 2.1600 2.5900 0.0000 0.0000 0.0000 O 1 2.1000 2.1000 1.8000 0.0000 0.0000 0.0000 Cl 1 2.3200 2.3200 1.2100 0.0000 0.0000 0.0000 Cl 2 2.4900 2.4900 2.6300 -1.0000 0.1200 0.1200 RVAL 0.035 COL ICSD Collection Code 33 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME LEAD TUNGSTATE FORM Pb (W O4) = O4 Pb W TITL Pb W O4-III (a high-pressure form) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 928-929 AUT Richter P W, KrugerÿGÿJ, PistoriusÿCÿWÿFÿT CELL a=12.709 b=7.048 c=7.348 à=90.0 á=90.6 ç=90.0 V=658.2 Z=8 SGR P 1 21/n 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP48 ANX ABX4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 2.000 4e 0.1486 0.6887 0.1568 Pb 2 2.000 4e 0.1445 0.941 0.6316 W 1 6.000 4e 0.084 0.1642 0.0876 W 2 6.000 4e 0.0894 0.452 0.6499 O 1 -2.000 4e 0.0958 0.0175 0.2849 O 2 -2.000 4e 0.1837 0.5856 0.7837 O 3 -2.000 4e 0.0559 0.645 0.4755 O 4 -2.000 4e 0.2159 0.2556 0.0554 O 5 -2.000 4e 0.0522 0.2726 0.8267 O 6 -2.000 4e 0.1754 0.3099 0.5238 O 7 -2.000 4e 0.0261 0.3779 0.1862 O 8 -2.000 4e 0.0789 0.9198 0.9416 WYCK e12 ITF O 1 U=0.0157 ITF O 2 U=0.0116 ITF O 3 U=0.0063 ITF O 4 U=0.0155 ITF O 5 U=0.0145 ITF O 6 U=0.0116 ITF O 7 U=0.0121 ITF O 8 U=0.0111 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Pb 1 0.0146 0.0152 0.0195 0.0014 0.0030 0.0021 Pb 2 0.0165 0.0191 0.0148 -0.0023 0.0041 0.0005 W 1 0.0077 0.0067 0.0053 -0.0004 0.0028 -0.0004 W 2 0.0064 0.0070 0.0059 0.0002 0.0029 0.0011 RVAL 0.056 COL ICSD Collection Code 34 DATE Recorded Oct 25, 1985; updated Oct 25, 1985 NAME BORON ARSENIDE (12.2/1.8) FORM B12 (As1.808 B0.192) = As1.808 B12.192 TITL Borreiches Borarsenid REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 972-973 AUT Amberger E, RauhÿPÿA CELL a=5.337 b=5.337 c=5.337 à=70.2 á=70.2 ç=70.2 V=130.2 D=3.45 Z=1 SGR R -3 m R (166) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR14 ANX NO6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- As 1 0.000 2c 0.3999 0.3999 0.3999 0.904 B 1 0.000 2c 0.3999 0.3999 0.3999 0.096 B 2 0.000 6h 0.8208 0.8208 0.2755 B 3 0.000 6h 0.9826 0.9826 0.6755 WYCK h2 c ITF As 1 B=0.36(3) ITF B 1 B=0.36(3) ITF B 2 B=0.89(3) ITF B 3 B=0.88(3) RVAL 0.044 TEST Calculated density unusual but tolerable. (Code 23) TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 35 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME HYDRAZINIUM TETRAFLUOROAQUAINDATE FORM N2 H5 (In F4 H2 O) = H7 F4 In N2 O TITL Hydrazinium(1+) tetrafluoroaquoindate(III) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 948-950 AUT Budonec P, GolicÿL CELL a=6.768 b=8.632 c=9.249 à=90.0 á=90.0 ç=90.0 V=540.3 D=2.99 Z=4 SGR P 21 21 21 (19) - orthorhombic CLAS 222 (Hermann-Mauguin) - D2 (Schoenflies) PRS oP60 ANX AXY2Z4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- In 1 3.000 4a 0.13477 0.21557 0.05099 F 1 -1.000 4a 0.44318 0.16571 0.10167 F 2 -1.000 4a 0.17445 0.40996 0.1712 F 3 -1.000 4a 0.11444 0.02169-0.07547 F 4 -1.000 4a 0.32792 0.30352-0.11599 O 1 -2.000 4a 0.12542 0.06171 0.23815 N 1 -2.000 4a -0.00501 0.1786 0.59866 N 2 -2.000 4a 0.15162 0.29247 0.61267 H 1 1.000 4a 0.00766-0.00601 0.25433 H 2 1.000 4a 0.225 -0.00375 0.28954 H 3 1.000 4a 0.07037 0.07117 0.59253 H 4 1.000 4a -0.04614 0.15575 0.70715 H 5 1.000 4a 0.19737 0.2686 0.72004 H 6 1.000 4a 0.24798 0.30164 0.52286 H 7 1.000 4a 0.07086 0.39762 0.60761 WYCK a8 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) In 1 0.7300 1.2200 1.2200 0.0300 0.0300 0.0100 F 1 0.9900 2.5000 2.2300 0.0700 0.0100 -1.0100 F 2 2.0200 3.1100 4.0000 0.0800 -0.0400 -2.0400 F 3 2.5500 2.6900 5.5600 -0.9300 1.5400 -2.4800 F 4 0.9300 3.8700 1.8700 -0.2500 0.1000 -1.1500 O 1 1.4000 10.2500 6.9000 -1.2500 -0.9700 7.1000 N 1 3.0800 2.0500 2.3800 1.2600 -0.3700 -0.1200 N 2 2.1300 2.6400 1.9900 0.3300 -0.1900 0.0300 RVAL 0.019 TEST At least one temperature factor missing in the paper. (Code 53) TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 36 DATE Recorded Jan 1, 1980; updated Mar 3, 1989 NAME Di-mue-iodo-bis(tetracarbonylmolybdenum) FORM ((C O)4 Mo I)2 = C8 I2 Mo2 O8 TITL Die Kristallstruktur von di-mue-jodo-bis-tetracarbonylmolybdaen REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 582-586 AUT Boese R, MuellerÿU CELL a=9.440 b=10.590 c=9.520 à=91.8 á=123.0 ç=94.5 V=792.6 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP40 ANX AB4XY4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 1.000 2i 0.1894 -0.0178 0.0604 I 1 -1.000 2i 0.09 0.072 0.2672 C 1 2.000 2i 0.167 -0.193 0.129 C 2 2.000 2i 0.221 0.157 -0.003 C 3 2.000 2i 0.422 0.024 0.264 C 4 2.000 2i 0.312 -0.092 -0.032 O 1 -2.000 2i 0.169 -0.294 0.173 O 2 -2.000 2i 0.253 0.26 -0.024 O 3 -2.000 2i 0.56 0.052 0.382 O 4 -2.000 2i 0.39 -0.137 -0.079 Mo 2 1.000 2i 0.1911 0.4824 0.567 I 2 -1.000 2i -0.0527 0.2885 0.5147 C 5 2.000 2i 0.12 0.44 0.326 C 6 2.000 2i 0.264 0.527 0.808 C 7 2.000 2i 0.338 0.343 0.645 C 8 2.000 2i 0.396 0.587 0.605 O 5 -2.000 2i 0.089 0.417 0.193 O 6 -2.000 2i 0.311 0.554 0.946 O 7 -2.000 2i 0.432 0.265 0.695 O 8 -2.000 2i 0.515 0.645 0.626 WYCK i20 ITF Mo 1 B=2.3(1) ITF I 1 B=3.1(1) ITF C 1 B=3.3(1) ITF C 2 B=3.5(1) ITF C 3 B=3.9(1) ITF C 4 B=3.5(1) ITF O 1 B=5.9(1) ITF O 2 B=6.2(1) ITF O 3 B=5.2(1) ITF O 4 B=5.0(1) ITF Mo 2 B=2.6(1) ITF I 2 B=3.1(1) ITF C 5 B=3.6(1) ITF C 6 B=3.5(1) ITF C 7 B=4.0(1) ITF C 8 B=4.5(1) ITF O 5 B=5.8(1) ITF O 6 B=5.8(1) ITF O 7 B=5.8(1) ITF O 8 B=6.9(1) RVAL 0.060 COL ICSD Collection Code 37 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME IRON(III) OXIDE FORM Fe2 O3 = Fe2 O3 TITL Concerning the beta phase of iron(III)oxide REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 667 AUT Ben Dor L 0, FischbeinÿE CELL a=9.393 b=9.393 c=9.393 à=90.0 á=90.0 ç=90.0 V=828.7 Z=16 SGR I a -3 (206) - cubic CLAS m-3 (Hermann-Mauguin) - Th (Schoenflies) TEST No R value given in the paper. (Code 51) TEST Coordinates or space group or lattice parameters are not determined. (Code 71) COL ICSD Collection Code 41 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Potassium pentafluoroperoxotantalate hydrogendifluoride FORM K2 (Ta (O2) F5) (K H F2) = H F7 K3 O2 Ta TITL Crystal structure of potassium pentafluoroperoxotantalate(V)potassium hydrogen difluoride K2 (Ta (O2) F5).K H F2 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1096-1098 AUT Ruzic Toros Z, Kojic-ProdicÿB, SljukicÿM CELL a=6.999 b=13.848 c=9.094 à=90.0 á=90.0 ç=90.0 V=881.4 D=3.45 Z=4 SGR P n a 21 (33) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP56 ANX AB3X2Y7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ta 1 5.000 4a 0.2646 0.0708 0. K 1 1.000 4a 0.2713 0.0994 0.5049 K 2 1.000 4a 0.7274 0.1458 0.2312 K 3 1.000 4a 0.2374 0.342 0.7818 F 1 -1.000 4a 0.5363 0.0794 -0.0112 F 2 -1.000 4a 0.2738 0.2062 -0.0453 F 3 -1.000 4a 0.3063 0.0788 -0.2112 F 4 -1.000 4a 0.2943 0.0587 0.2048 F 5 -1.000 4a 0.3214 -0.0663 0.019 F 6 -1.000 4a 0.5262 0.2737 0.3711 F 7 -1.000 4a -0.0218 0.245 0.6143 O 1 -1.000 4a 0.0195 0.0431 0.1098 O 2 -1.000 4a -0.004 0.0347 -0.0696 H 1 1.000 4a 4 Atoms not located in Unit Cell WYCK a13 ITF K 1 B=2.1 ITF K 2 B=2.6 ITF K 3 B=2.4 ITF F 1 B=2.5 ITF F 2 B=4.7 ITF F 3 B=6. ITF F 4 B=1.4 ITF F 5 B=2.7 ITF F 6 B=1.7 ITF F 7 B=2.1 ITF O 1 B=3.3 ITF O 2 B=6.3 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ta 1 0.0109 0.0032 0.0040 0.0003 0.0016 0.0013 RVAL 0.095 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 42 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME TELLURIC ACID SODIUM FLUORIDE FORM Te (O H)6 Na F = H6 F Na O6 Te TITL Te (OH)6.Na F, eine Struktur mit kurzen OH-F-Wasserstoffbruecken REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1025-1028 AUT Allmann R CELL a=6.025 b=6.025 c=13.486 à=90.0 á=90.0 ç=120.0 V=424.0 Z=3 SGR R 3 H (146) - trigonal CLAS 3 (Hermann-Mauguin) - C3 (Schoenflies) PRS hR45 ANX ABXY6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 6.000 3a 0. 0. 0. Na 1 1.000 3a 0. 0. 0.3755 F 1 -1.000 3a 0. 0. 0.5555 O 1 -2.000 9b 0.267 0.0069 0.0791 O 2 -2.000 9b -0.285 -0.0503 -0.0804 H 1 1.000 9b 0.31 0.14 0.15 H 2 1.000 9b -0.3 0.11 -0.09 WYCK b2 a3 ITF Na 1 B=1.4 ITF F 1 B=1.2 ITF O 1 B=1.8 ITF O 2 B=0.8 ITF H 1 B=6. ITF H 2 B=6. ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Te 1 0.3100 0.3100 0.1200 0.1550 0.0000 0.0000 RVAL 0.030 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 43 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME bis(dichlorophosphazene) OXOCHLOROTHIAZENE FORM (N P Cl2)2 N S O Cl = Cl5 N3 O P2 S TITL The crystal and molecular structure of (N P Cl2)2 N S O Cl at -140 degree Celsius REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1192-1195 AUT van Bolhuis F 0, van de GrampelÿJÿC CELL a=7.461 b=8.359 c=16.228 à=90.0 á=90.0 ç=90.0 V=1012.1 Z=4 SGR P 21 21 21 (19) - orthorhombic CLAS 222 (Hermann-Mauguin) - D2 (Schoenflies) PRS oP48 ANX AB2XY3Z5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 5.000 4a 0.3165 0.2895 0.1189 P 2 5.000 4a 0.0773 0.4539 0.2165 S 1 6.000 4a 0.3262 0.6179 0.1238 Cl 1 -1.000 4a 0.2506 0.1932 0.0115 Cl 2 -1.000 4a 0.4974 0.1388 0.1611 Cl 3 -1.000 4a 0.0751 0.4367 0.3379 Cl 4 -1.000 4a -0.177 0.4854 0.186 Cl 5 -1.000 4a 0.1769 0.6686 0.0212 N 1 -3.000 4a 0.1455 0.2944 0.176 N 2 -3.000 4a 0.1895 0.6141 0.1961 N 3 -3.000 4a 0.4188 0.4551 0.1043 O 1 -2.000 4a 0.4504 0.7462 0.1311 WYCK a12 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) P 1 0.0122 0.0173 0.0161 0.0028 -0.0007 -0.0013 P 2 0.0117 0.0139 0.0158 -0.0008 0.0011 -0.0012 S 1 0.0168 0.0162 0.0168 -0.0004 0.0026 0.0026 Cl 1 0.0297 0.0450 0.0225 0.0047 -0.0078 -0.0140 Cl 2 0.0192 0.0250 0.0284 0.0086 -0.0007 0.0057 Cl 3 0.0261 0.0228 0.0157 -0.0050 0.0015 0.0021 Cl 4 0.0124 0.0287 0.0268 0.0019 -0.0021 -0.0079 Cl 5 0.0369 0.0381 0.0173 0.0161 -0.0018 0.0045 N 1 0.0154 0.0160 0.0300 -0.0001 0.0061 -0.0044 N 2 0.0176 0.0159 0.0174 -0.0021 0.0032 0.0006 N 3 0.0157 0.0198 0.0246 0.0027 0.0051 0.0015 O 1 0.0265 0.0238 0.0338 -0.0105 0.0072 0.0034 REM TEM 133 RVAL 0.037 COL ICSD Collection Code 44 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME GERMANIUM SULFIDE FORM Ge S2 = Ge S2 TITL Die kristallstruktur von l.t.-Ge S2 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1188-1192 AUT Dittmar G, SchaeferÿH CELL a=6.875 b=22.550 c=6.809 à=90.0 á=120.4 ç=90.0 V=910.0 Z=12 SGR P 1 c 1 (7) - monoclinic CLAS m (Hermann-Mauguin) - Cs (Schoenflies) PRS mP36 ANX AX2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ge 1 4.000 2a 0. 0.988 1/2 Ge 2 4.000 2a 0.2513 0.7375 0.502 Ge 3 4.000 2a 0.4957 0.5131 0.9983 Ge 4 4.000 2a 0.7436 0.7624 0.0001 Ge 5 4.000 2a 0.1359 0.8749 0.2484 Ge 6 4.000 2a 0.6392 0.6248 0.7509 S 1 -2.000 2a 0.287 0.9504 0.154 S 2 -2.000 2a 0.153 0.8976 0.569 S 3 -2.000 2a 0.377 0.799 0.347 S 4 -2.000 2a 0.883 0.6979 0.843 S 5 -2.000 2a 0.781 0.5519 0.636 S 6 -2.000 2a 0.764 0.9995 0.127 S 7 -2.000 2a 0.832 0.8517 0.921 S 8 -2.000 2a 0.38 0.7536 0.865 S 9 -2.000 2a 0.873 0.746 0.365 S 10 -2.000 2a 0.304 0.6441 0.433 S 11 -2.000 2a 0.611 0.6056 0.054 S 12 -2.000 2a 0.262 0.5075 0.124 WYCK a18 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ge 1 0.0036 0.0036 0.0029 -0.0003 0.0016 -0.0001 Ge 2 0.0034 0.0039 0.0026 0.0001 0.0009 0.0002 Ge 3 0.0033 0.0029 0.0032 -0.0001 0.0018 -0.0004 Ge 4 0.0037 0.0032 0.0026 -0.0001 0.0012 -0.0003 Ge 5 0.0034 0.0030 0.0033 -0.0001 0.0016 -0.0002 Ge 6 0.0037 0.0032 0.0030 0.0000 0.0014 -0.0002 S 1 0.0033 0.0033 0.0029 0.0004 0.0011 -0.0002 S 2 0.0054 0.0041 0.0031 0.0005 0.0023 0.0009 S 3 0.0044 0.0043 0.0041 0.0005 0.0021 0.0014 S 4 0.0042 0.0034 0.0049 -0.0009 0.0030 -0.0007 S 5 0.0036 0.0047 0.0057 -0.0011 0.0024 -0.0002 S 6 0.0042 0.0037 0.0021 0.0006 0.0017 0.0004 S 7 0.0048 0.0041 0.0041 0.0005 0.0008 -0.0004 S 8 0.0038 0.0048 0.0032 0.0000 0.0019 0.0000 S 9 0.0030 0.0039 0.0032 0.0011 0.0013 0.0005 S 10 0.0037 0.0031 0.0036 -0.0003 0.0006 0.0008 S 11 0.0069 0.0027 0.0038 -0.0001 0.0028 -0.0003 S 12 0.0038 0.0038 0.0038 -0.0003 0.0018 -0.0009 RVAL 0.054 COL ICSD Collection Code 45 DATE Recorded Jan 1, 1980; updated Nov 23, 1991 NAME Bismuth tetraoxoferrate(III) bis(molybdate) FORM Bi3 (Fe O4) (Mo O4)2 = Bi3 Fe Mo2 O12 TITL A comprehensive study of disordered and ordered scheelite-related Bi3 (Fe O4) (Mo O4)2 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1163-1170 AUT Jeitschko W, SleightÿAÿW, McCellanÿW, WeiherÿJ CELL a=16.904 b=11.653 c=5.254 à=90.0 á=107.2 ç=90.0 V=988.9 Z=4 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC72 ANX AB2C3X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Bi 1 3.000 8f 0.15163 0.88679 0.4058 Bi 2 3.000 4e 0. 0.65514 1/4 Fe 1 3.000 4e 0. 0.1178 1/4 Mo 1 6.000 8f 0.16811 0.3722 0.4234 O 1 -2.000 8f 0.087 0.0394 0.514 O 2 -2.000 8f 0.051 0.2015 0.033 O 3 -2.000 8f 0.2173 0.2888 0.238 O 4 -2.000 8f 0.1161 0.2912 0.625 O 5 -2.000 8f 0.0919 0.4531 0.202 O 6 -2.000 8f 0.2459 0.4586 0.641 WYCK f8 e2 ITF O 1 B=1.5 ITF O 2 B=0.9 ITF O 3 B=1.3 ITF O 4 B=1.1 ITF O 5 B=0.9 ITF O 6 B=1.1 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Bi 1 0.0008 0.0011 0.0084 0.0000 0.0004 0.0002 Bi 2 0.0007 0.0010 0.0087 0.0000 0.0008 0.0000 Fe 1 0.0007 0.0013 0.0067 0.0000 -0.0004 0.0000 Mo 1 0.0006 0.0012 0.0088 0.0001 0.0003 -0.0002 RVAL 0.061 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 46 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME BARIUM STRONTIUM MANGANESE OXIDE (.5/.5/1/2.8) FORM Ba0.5 Sr0.5 Mn O2.84 = Ba.5 Mn O2.84 Sr.5 TITL Powder neutron diffraction investigation of the oxygen vacancy distribution in 4h Ba0.5 Sr0.5 Mn O2.84 and the magnetic structure of 4h Ba0.1 Sr0.9 Mn O2.96 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1003-1008 AUT Jacobson A J, HorroxÿAÿJÿW CELL a=5.573 b=5.573 c=9.181 à=90.0 á=90.0 ç=120.0 V=246.9 Z=4 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP19 ANX A4B4X11 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. 0.5 Ba 2 2.000 2c 1/3 2/3 1/4 0.5 Mn 1 3.680 4f 1/3 2/3 0.609 O 1 -2.000 6g 1/2 0. 0. O 2 -2.000 6h -0.1854 -0.3708 1/4 0.89 Sr 1 2.000 2a 0. 0. 0. 0.5 Sr 2 2.000 2c 1/3 2/3 1/4 0.5 WYCK h g f c a ITF Ba 1 B=1.6(0) ITF Ba 2 B=0.5(0) ITF Mn 1 B=0.2(0) ITF O 1 B=1.1(0) ITF O 2 B=0.9(0) ITF Sr 1 B=1.6(0) ITF Sr 2 B=0.5(0) REM NDS (neutron diffraction from a single crystal) RVAL 0.066 COL ICSD Collection Code 47 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME BARIUM STRONTIUM MANGANESE OXIDE (.1/.9/1/3) FORM Ba0.1 Sr0.9 Mn O2.96 = Ba.1 Mn O2.96 Sr.9 TITL Powder neutron diffraction investigation of the oxygen vacancy distribution in 4h Ba0.5 Sr0.5 Mn O2.84 and the magnetic structure of 4h Ba0.1 Sr0.9 Mn O2.96 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1003-1008 AUT Jacobson A J, HorroxÿAÿJÿW CELL a=5.446 b=5.446 c=9.094 à=90.0 á=90.0 ç=120.0 V=233.6 Z=4 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP20 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2a 0. 0. 0. 0.1 Ba 2 2.000 2c 1/3 2/3 1/4 0.1 Mn 1 3.920 4f 1/3 2/3 0.6123 O 1 -2.000 6g 1/2 0. 0. 0.99 O 2 -2.000 6h -0.18 -0.36 1/4 0.99 Sr 1 2.000 2a 0. 0. 0. 0.9 Sr 2 2.000 2c 1/3 2/3 1/4 0.9 WYCK h g f c a REM NDP (neutron diffraction from a powder) RVAL 0.056 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 48 DATE Recorded Jan 1, 1980; updated Jul 25, 1992 NAME BARIUM IRON OXIDE (1/1/2.7) FORM Ba Fe O2.73 = Ba Fe O2.73 TITL Powder neutron diffraction study of the structure of and oxygen vacancy distribution in 6h Ba Fe O2.79 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1087-1090 AUT Jacobson A J CELL a=5.677 b=5.677 c=13.976 à=90.0 á=90.0 ç=120.0 V=390.0 Z=6 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP28 ANX A3B3X8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2b 0. 0. 1/4 Ba 2 2.000 4f 1/3 2/3 0.5874 Fe 1 3.460 2a 0. 0. 0. Fe 2 3.460 4f 1/3 2/3 0.1523 O 1 -2.000 6h 0.4771 -0.0458 1/4 0.84 O 2 -2.000 12k 0.1681 0.3362 0.4166 0.95 WYCK k h f2 b a ITF Ba 1 B=0.37(0) ITF Ba 2 B=1.34(0) ITF Fe 1 B=0.65(0) ITF Fe 2 B=0.6(0) ITF O 1 B=1.68(0) ITF O 2 B=0.8(0) REM NDP (neutron diffraction from a powder) RVAL 0.060 COL ICSD Collection Code 49 DATE Recorded Jan 1, 1980; updated Feb 13, 1987 NAME Ditin sulfide diiodide FORM Sn2.0067 S0.993 I2 = I2 S.993 Sn2.0067 TITL Etude structurale des halogeno-chalcogenures d'etain (II) I. Structure cristalline de la phase alpha de l'iodosulfure d'etain Sn2 S I2 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1108-1111 AUT Nguyen Huy Dung, ThevetÿF CELL a=14.305 b=17.281 c=4.435 à=90.0 á=90.0 ç=110.3 V=1028.4 Z=6 SGR B 1 1 2/m (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mB30 ANX A2XY2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sn 1 2.000 2a 0. 0. 0. 0.88 Sn 2 2.000 4i 0.2164 0.2753 0. Sn 3 2.000 4i 0.3833 0.0576 0. 0.57 Sn 4 2.000 4i 0.6204 0.4715 0. S 1 -2.000 4i 0.1973 0.4203 0. S 2 -2.000 2a 0. 0. 0. 0.12 S 3 -2.000 4i 0.3833 0.0576 0. 0.43 I 1 -1.000 4i 0.5499 0.2417 0. I 2 -1.000 4i 0.7709 0.1183 0. I 3 -1.000 4i 0.8891 0.3742 0. WYCK i7 a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Sn 1 0.0032 0.0062 0.0170 0.0037 0.0000 0.0000 Sn 2 0.0041 0.0021 0.0340 0.0015 0.0000 0.0000 Sn 3 0.0029 0.0027 0.0340 0.0012 0.0000 0.0000 Sn 4 0.0014 0.0028 0.0270 0.0008 0.0000 0.0000 S 1 0.0017 0.0013 0.0220 0.0006 0.0000 0.0000 I 1 0.0021 0.0024 0.0250 0.0015 0.0000 0.0000 I 2 0.0035 0.0023 0.0330 0.0013 0.0000 0.0000 I 3 0.0018 0.0023 0.0230 0.0009 0.0000 0.0000 RVAL 0.045 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 50 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME DITIN SULFIDE DIIODIDE - beta FORM Sn2 S I2 = I2 S Sn2 TITL Etude structurale des halogeno-chalcogenures d'etain (II) II. Structure cristalline de la phase beta de l'iodosulfure d'etain, Sn2 S I2 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1112-1115 AUT Nguyen Huy Dung, ThevetÿF CELL a=17.447 b=25.334 c=4.391 à=90.0 á=90.0 ç=90.0 V=1940.8 Z=12 SGR P n a m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP60 ANX A2XY2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sn 1 2.000 4c 0.0129 0.7223 1/4 Sn 2 2.000 4c 0.3153 0.68 1/4 Sn 3 2.000 4c 0.4681 0.5651 1/4 Sn 4 2.000 4c 0.4847 0.0609 1/4 Sn 5 2.000 4c 0.6691 0.1636 1/4 Sn 6 2.000 4c 0.8028 0.0516 1/4 S 1 -2.000 4c 0.3623 0.7761 1/4 S 2 -2.000 4c 0.5184 0.1603 1/4 S 3 -2.000 4c 0.9483 0.0374 1/4 I 1 -1.000 4c 0.0387 0.181 1/4 I 2 -1.000 4c 0.1301 0.5852 1/4 I 3 -1.000 4c 0.1822 0.0466 1/4 I 4 -1.000 4c 0.2966 0.2196 1/4 I 5 -1.000 4c 0.6572 0.6362 1/4 I 6 -1.000 4c 0.8713 0.5625 1/4 WYCK c15 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Sn 1 0.0014 0.0010 0.0230 -0.0002 0.0000 0.0000 Sn 2 0.0028 0.0007 0.0230 -0.0002 0.0000 0.0000 Sn 3 0.0021 0.0005 0.0160 -0.0002 0.0000 0.0000 Sn 4 0.0017 0.0007 0.0180 -0.0002 0.0000 0.0000 Sn 5 0.0014 0.0007 0.0200 0.0003 0.0000 0.0000 Sn 6 0.0013 0.0014 0.0190 0.0003 0.0000 0.0000 S 1 0.0006 0.0004 0.0210 -0.0002 0.0000 0.0000 S 2 0.0010 0.0005 0.0250 -0.0002 0.0000 0.0000 S 3 0.0009 0.0003 0.0190 0.0002 0.0000 0.0000 I 1 0.0019 0.0005 0.0120 -0.0002 0.0000 0.0000 I 2 0.0014 0.0012 0.0110 -0.0001 0.0000 0.0000 I 3 0.0014 0.0009 0.0120 -0.0001 0.0000 0.0000 I 4 0.0015 0.0012 0.0150 0.0002 0.0000 0.0000 I 5 0.0016 0.0008 0.0110 -0.0001 0.0000 0.0000 I 6 0.0013 0.0007 0.0130 -0.0001 0.0000 0.0000 RVAL 0.033 COL ICSD Collection Code 51 DATE Recorded Jan 1, 1980; updated Jan 5, 1993 NAME Tetraaquacopper tetrafluoroberyllate hydrate FORM (Cu (H2 O)4) Be F4 (H2 O) = H10 Be Cu F4 O5 TITL Structure determination of pentaaquocopper(II) tetrafluoroberyllate REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1127-1132 AUT van Ingen Schenau A D 0, VerschoorÿGÿC, de GraaffÿRÿAÿGÿ0 CELL a=7.132 b=10.674 c=5.924 à=97.5 á=125.5 ç=93.9 V=358.1 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP42 ANX ABX4Y5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cu 1 2.000 1a 0. 0. 0. Cu 2 2.000 1h 1/2 1/2 1/2 Be 1 2.000 2i 0.0124 0.2876 0.3866 F 1 -1.000 2i -0.0975 0.1464 0.2246 F 2 -1.000 2i 0.2568 0.3187 0.4524 F 3 -1.000 2i -0.1555 0.3762 0.2104 F 4 -1.000 2i 0.0466 0.3016 0.6749 OH2 1 -2.000 2i 0.1812 -0.0724 0.341 OH2 2 -2.000 2i 0.287 0.12 0.1481 OH2 3 -2.000 2i 0.4666 0.4078 0.1685 OH2 4 -2.000 2i 0.2385 0.5807 0.259 OH2 5 -2.000 2i 0.4358 0.1282 -0.1864 H 1 1.000 2i 20 Atoms not located in Unit Cell WYCK i10 h a ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Cu 1 0.0166 0.0145 0.0160 0.0021 0.0029 0.0100 Cu 2 0.0130 0.0172 0.0118 0.0043 0.0022 0.0074 Be 1 0.0147 0.0177 0.0160 0.0041 0.0039 0.0103 F 1 0.0229 0.0213 0.0302 -0.0004 -0.0044 0.0156 F 2 0.0211 0.0243 0.0395 0.0007 0.0022 0.0217 F 3 0.0284 0.0359 0.0288 0.0178 0.0185 0.0198 F 4 0.0274 0.0316 0.0174 0.0089 0.0055 0.0149 O 1 0.0261 0.0234 0.0205 0.0007 0.0083 0.0100 O 2 0.0229 0.0185 0.0249 -0.0012 0.0007 0.0160 O 3 0.0175 0.0441 0.0169 0.0037 -0.0064 0.0105 O 4 0.0296 0.0588 0.0239 0.0305 0.0230 0.0198 O 5 0.0186 0.0305 0.0237 0.0037 0.0032 0.0111 RVAL 0.020 COL ICSD Collection Code 53 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Boron vanadium (50/1.5) - composition range for V 1.5-1.9 FORM (B12)4 B2 V1.54 = B50 V1.54 TITL Tetragonales Vanadiumborid (B12)4 B2 V1.5-1.9 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 974-975 AUT Amberger E, PolbovÿK CELL a=8.824 b=8.824 c=5.027 à=90.0 á=90.0 ç=90.0 V=391.4 D=2.60 Z=1 SGR P 42/n n m S (134) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP52 ANX NO25 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- V 1 0.000 2a 0. 0. 0. 0.77 B 1 0.000 16n 0.328 0.0876 0.4116 B 2 0.000 16n 0.2368 0.0844 0.0928 B 3 0.000 8m 0.1233 0.1233 0.3869 B 4 0.000 8m 0.247 0.247 0.5851 B 5 0.000 2b 0. 0. 1/2 WYCK n2 m2 b a ITF V 1 B=0.54(0) ITF B 1 B=0.8(0) ITF B 2 B=1.18(0) ITF B 3 B=1.42(0) ITF B 4 B=0.86(0) ITF B 5 B=1.74(0) RVAL 0.065 COL ICSD Collection Code 54 DATE Recorded Jan 1, 1980; updated Apr 17, 1991 NAME Sodium 31-oxononamolybdophosphate tetrahydrate FORM Na3 (P Mo9 O31) (H2 O)4 = H8 Mo9 Na3 O35 P TITL Vergleich der Heteropolyanionen (P Mo9 O31 (H2 O)3)$(3$(-, (P2 Mo18 O62)$(6$(- und $(P2 W18 O62)$(6$(- REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 729-740 AUT d'Amour H CELL a=14.210 b=14.210 c=10.787 à=90.0 á=90.0 ç=120.0 V=1886.3 Z=2 SGR P 63 (173) - hexagonal CLAS 6 (Hermann-Mauguin) - C6 (Schoenflies) RVAL 0.086 TEST Coordinates or space group or lattice parameters are not determined. (Code 71) COL ICSD Collection Code 55 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME TETRASODIUM DIHYDROGEN 62-OXO-18-MOLYBDODIPHOSPHATE 20-HYDRATE FORM Na4 H2 (P2 Mo18 O62) (H2 O)20 = H42 Mo18 Na4 O82 P2 TITL Vergleich der Heteropolyanionen (P Mo9 O31 (H2 O)3)$(3$(-, (P2 Mo18 O62)$(6$(- und $(P2 W18 O62)$(6$(- REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 729-740 AUT d'Amour H CELL a=23.140 b=13.550 c=23.150 à=90.0 á=100.3 ç=90.0 V=7142.1 Z=4 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC592 ANX AB2C9X41 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 5.000 8f 0.0789 0.6091 0.2188 Mo 1 6.000 8f 0.11944 0.38535 0.28655 Mo 2 6.000 8f 0.02739 0.38183 0.15671 Mo 3 6.000 8f 0.14193 0.61727 0.36868 Mo 4 6.000 8f 0.00436 0.61495 0.07493 Mo 5 6.000 8f 0.1216 0.82864 0.29177 Mo 6 6.000 8f 0.0233 0.82909 0.1484 Mo 7 6.000 8f 0.15574 0.52166 0.11096 Mo 8 6.000 8f 0.1848 0.75358 0.16376 Mo 9 6.000 8f 0.23143 0.55542 0.24923 O 1 -2.000 8f -0.0347 0.3653 0.1889 O 2 -2.000 8f -0.0787 0.6368 0.1007 O 3 -2.000 8f -0.0493 0.8273 0.163 O 4 -2.000 8f 0.0215 0.2875 0.108 O 5 -2.000 8f 0.083 0.3172 0.218 O 6 -2.000 8f 0.148 0.2871 0.3282 O 7 -2.000 8f 0.1945 0.5979 0.4289 O 8 -2.000 8f 0.158 0.7558 0.3587 O 9 -2.000 8f 0.1409 0.9412 0.315 O 10 -2.000 8f 0.0272 0.9408 0.118 O 11 -2.000 8f 0.0062 0.7549 0.0763 O 12 -2.000 8f -0.0279 0.5974 0.0042 O 13 -2.000 8f -0.0027 0.4894 0.1093 O 14 -2.000 8f 0.0622 0.5013 0.2265 O 15 -2.000 8f 0.1225 0.4881 0.3425 O 16 -2.000 8f 0.0899 0.6656 0.2773 O 17 -2.000 8f 0.0601 0.8531 0.2272 O 18 -2.000 8f 0.0324 0.6639 0.1733 O 19 -2.000 8f 0.1079 0.4306 0.1304 O 20 -2.000 8f 0.1814 0.4337 0.2597 O 21 -2.000 8f 0.2045 0.5988 0.3125 O 22 -2.000 8f 0.1735 0.7997 0.2447 O 23 -2.000 8f 0.112 0.7984 0.14 O 24 -2.000 8f 0.0805 0.5929 0.0736 O 25 -2.000 8f 0.139 0.6095 0.1941 O 26 -2.000 8f 0.1768 0.4761 0.0496 O 27 -2.000 8f 0.2207 0.4949 0.168 O 28 -2.000 8f 0.2996 0.5131 0.2777 O 29 -2.000 8f 0.2476 0.6725 0.2169 O 30 -2.000 8f 0.228 0.8449 0.1441 O 31 -2.000 8f 0.1887 0.6636 0.1064 Na 1 1.000 8f 0.2283 0.0086 -0.0021 Na 2 1.000 8f 0.4017 0.6934 0.0922 OH2 32 -2.000 8f 0.1274 0.2575 0.0314 OH2 33 -2.000 8f 0.2821 0.3411 0.0381 OH2 34 -2.000 8f 0.2671 0.8569 0.0325 OH2 35 -2.000 8f 0.39 0.864 0.0461 OH2 36 -2.000 8f 0.1738 0.0307 0.0837 OH2 37 -2.000 8f 0.3105 0.5922 0.094 OH2 38 -2.000 8f 0.4499 0.6095 0.1597 OH2 39 -2.000 8f 0.0858 0.1146 0.2039 OH2 40 -2.000 8f 0.2008 0.2637 0.155 OH2 41 -2.000 8f 0.4017 0.657 -0.0029 H 1 1.000 8f168 Atoms not located in Unit Cell WYCK f53 ITF P 1 B=-0.18 ITF O 1 B=0.6 ITF O 2 B=1.1 ITF O 3 B=0.9 ITF O 4 B=1.3 ITF O 5 B=0.9 ITF O 6 B=1.1 ITF O 7 B=0.9 ITF O 8 B=0.6 ITF O 9 B=1.3 ITF O 10 B=1.5 ITF O 11 B=0.7 ITF O 12 B=1.4 ITF O 13 B=1.1 ITF O 14 B=0.5 ITF O 15 B=0.8 ITF O 16 B=0.6 ITF O 17 B=0.5 ITF O 18 B=0.5 ITF O 19 B=1. ITF O 20 B=0.5 ITF O 21 B=0.8 ITF O 22 B=1.1 ITF O 23 B=1.1 ITF O 24 B=0.6 ITF O 25 B=0.2 ITF O 26 B=1.4 ITF O 27 B=0.6 ITF O 28 B=1.1 ITF O 29 B=0.9 ITF O 30 B=1.8 ITF O 31 B=1.1 ITF Na 1 B=10.7 ITF Na 2 B=14.9 ITF O 32 B=7.7 ITF O 33 B=9.2 ITF O 34 B=8.4 ITF O 35 B=5.9 ITF O 36 B=8. ITF O 37 B=5.1 ITF O 38 B=11.1 ITF O 39 B=11.1 ITF O 40 B=5.4 ITF O 41 B=12.8 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Mo 1 0.7000 0.5000 0.9900 0.0600 -0.0100 0.1400 Mo 2 0.8500 0.4300 0.8700 0.0300 0.0400 -0.2300 Mo 3 0.8100 0.9000 0.4400 -0.1400 -0.0800 -0.2000 Mo 4 0.9900 0.8000 0.4100 0.1000 -0.0800 -0.0600 Mo 5 1.0400 0.5100 0.7300 -0.3400 0.1200 -0.1600 Mo 6 1.0800 0.5400 0.7900 0.1900 0.1800 0.1700 Mo 7 1.0200 1.1000 0.8500 -0.0400 0.3700 0.2700 Mo 8 0.7500 0.9400 1.0200 -0.1500 0.3700 0.1100 Mo 9 0.6000 1.1700 0.9700 0.0100 0.1200 0.0300 RVAL 0.089 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 56 DATE Recorded Jan 1, 1980; updated May 24, 1990 NAME Ammonium 62-oxo-18-tungstodiphosphate nonahydrate FORM (N H4)6 (P2 W18 O62) (H2 O)9 = H42 N6 O71 P2 W18 TITL Vergleich der Heteropolyanionen (P Mo9 O31 (H2 O)3)$(3$(-, (P2 Mo18 O62)$(6$(- und $(P2 W18 O62)$(6$(- REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 729-740 AUT d'Amour H CELL a=20.090 b=14.700 c=12.830 à=116.9 á=98.3 ç=71.5 V=3204.4 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP278 ANX A2B18X6Y71 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- W 1 6.000 2i 0.1997 -0.0704 -0.059 W 2 6.000 2i 0.2111 0.1928 -0.0231 W 3 6.000 2i 0.3223 0.0464 0.5147 W 4 6.000 2i 0.338 0.3055 0.5457 W 5 6.000 2i 0.0735 0.0774 0.1847 W 6 6.000 2i 0.0877 0.3394 0.2239 W 7 6.000 2i 0.4366 -0.0872 0.2927 W 8 6.000 2i 0.4521 0.1707 0.3213 W 9 6.000 2i 0.3735 -0.1396 -0.0075 W 10 6.000 2i 0.3857 0.1205 0.0249 W 11 6.000 2i 0.1327 0.1249 0.4575 W 12 6.000 2i 0.1481 0.386 0.4959 W 13 6.000 2i 0.2608 0.5274 0.4606 W 14 6.000 2i 0.2055 0.4709 0.1829 W 15 6.000 2i 0.3787 0.3961 0.2391 W 16 6.000 2i 0.2271 -0.1599 0.3672 W 17 6.000 2i 0.1631 -0.2101 0.0951 W 18 6.000 2i 0.3386 -0.2888 0.1372 P 1 5.000 2i 0.255 -0.016 0.23 P 2 5.000 2i 0.27 0.261 0.266 O 1 -2.000 2i 0.182 0.07 0.276 O 2 -2.000 2i 0.313 0.013 0.321 O 3 -2.000 2i 0.272 -0.029 0.107 O 4 -2.000 2i 0.249 -0.12 0.215 O 5 -2.000 2i 0.448 0.049 0.328 O 6 -2.000 2i 0.344 0.172 0.535 O 7 -2.000 2i 0.126 0.26 0.467 O 8 -2.000 2i 0.071 0.217 0.227 O 9 -2.000 2i 0.217 0.052 -0.065 O 10 -2.000 2i 0.372 -0.017 -0.016 O 11 -2.000 2i 0.125 0.03 0.047 O 12 -2.000 2i 0.222 0.129 0.515 O 13 -2.000 2i 0.418 -0.103 0.133 O 14 -2.000 2i 0.191 -0.178 -0.017 O 15 -2.000 2i 0.107 -0.066 0.157 O 16 -2.000 2i 0.163 -0.015 0.415 O 17 -2.000 2i 0.291 -0.088 0.451 O 18 -2.000 2i 0.352 -0.251 0.025 O 19 -2.000 2i 0.399 -0.21 0.232 O 20 -2.000 2i 0.292 -0.149 -0.115 O 21 -2.000 2i 0.413 -0.04 0.446 O 22 -2.000 2i 0.059 0.113 0.355 O 23 -2.000 2i 0.168 -0.214 0.257 O 24 -2.000 2i 0.259 -0.316 0.066 O 25 -2.000 2i 0.298 -0.28 0.272 O 26 -2.000 2i 0.441 -0.229 -0.108 O 27 -2.000 2i 0.16 -0.109 -0.194 O 28 -2.000 2i -0.01 0.075 0.129 O 29 -2.000 2i 0.084 0.167 0.581 O 30 -2.000 2i 0.339 0.056 0.649 O 31 -2.000 2i 0.524 -0.16 0.312 O 32 -2.000 2i 0.39 -0.425 0.079 O 33 -2.000 2i 0.111 -0.277 0.018 O 34 -2.000 2i 0.208 -0.201 0.468 O 35 -2.000 2i 0.195 0.28 0.303 O 36 -2.000 2i 0.325 0.22 0.347 O 37 -2.000 2i 0.28 0.182 0.138 O 38 -2.000 2i 0.275 0.372 0.28 O 39 -2.000 2i 0.135 0.239 0.079 O 40 -2.000 2i 0.237 0.327 0.552 O 41 -2.000 2i 0.433 0.115 0.163 O 42 -2.000 2i 0.217 0.34 0.054 O 43 -2.000 2i 0.13 0.442 0.226 O 44 -2.000 2i 0.185 0.49 0.487 O 45 -2.000 2i 0.318 0.431 0.523 O 46 -2.000 2i 0.381 0.269 0.1 O 47 -2.000 2i 0.427 0.307 0.311 O 48 -2.000 2i 0.306 0.149 -0.072 O 49 -2.000 2i 0.43 0.254 0.484 O 50 -2.000 2i 0.075 0.415 0.391 O 51 -2.000 2i 0.205 0.567 0.343 O 52 -2.000 2i 0.298 0.466 0.171 O 53 -2.000 2i 0.345 0.507 0.387 O 54 -2.000 2i 0.452 0.084 -0.069 O 55 -2.000 2i 0.172 0.202 -0.141 O 56 -2.000 2i 0.006 0.386 0.169 O 57 -2.000 2i 0.104 0.472 0.607 O 58 -2.000 2i 0.354 0.361 0.693 O 59 -2.000 2i 0.542 0.162 0.334 O 60 -2.000 2i 0.444 0.434 0.219 O 61 -2.000 2i 0.16 0.556 0.123 O 62 -2.000 2i 0.255 0.642 0.568 NH4 1 -3.000 2i 0.847 0.005 0.325 NH4 2 -3.000 2i 0.231 0.466 0.89 NH4 3 -3.000 2i 0.54 0.646 0.048 NH4 4 -3.000 2i 0.888 0.311 0.254 NH4 5 -3.000 2i 0.407 0.692 0.439 NH4 6 -3.000 2i 0.065 0.724 0.359 OH2 63 -2.000 2i 0.345 0.278 0.848 OH2 64 -2.000 2i 0.607 0.427 0.267 OH2 65 -2.000 2i 0.309 0.878 0.685 OH2 66 -2.000 2i 0.738 0.391 0.199 OH2 67 -2.000 2i 0.491 0.4 0.75 OH2 68 -2.000 2i 0.035 0.649 0.535 OH2 69 -2.000 2i 0.042 0.117 0.872 OH2 70 -2.000 2i 0.092 0.409 0.811 OH2 71 -2.000 2i 0.002 0.657 0.109 H 1 1.000 2i 84 Atoms not located in Unit Cell WYCK i97 ITF P 1 B=1.35 ITF P 2 B=0.85 ITF O 1 B=1.8 ITF O 2 B=1.3 ITF O 3 B=1. ITF O 4 B=0.7 ITF O 5 B=2.3 ITF O 6 B=2.3 ITF O 7 B=2.4 ITF O 8 B=2.8 ITF O 9 B=2.3 ITF O 10 B=1.8 ITF O 11 B=1.3 ITF O 12 B=2.4 ITF O 13 B=3.7 ITF O 14 B=2.1 ITF O 15 B=1.1 ITF O 16 B=2.7 ITF O 17 B=1.6 ITF O 18 B=1.8 ITF O 19 B=2.1 ITF O 20 B=1.6 ITF O 21 B=1.7 ITF O 22 B=3.9 ITF O 23 B=2.5 ITF O 24 B=1.5 ITF O 25 B=1.6 ITF O 26 B=2. ITF O 27 B=1.8 ITF O 28 B=2. ITF O 29 B=1.9 ITF O 30 B=2.1 ITF O 31 B=4.8 ITF O 32 B=3.7 ITF O 33 B=2. ITF O 34 B=3.3 ITF O 35 B=0.9 ITF O 36 B=1. ITF O 37 B=0.5 ITF O 38 B=0.8 ITF O 39 B=1.3 ITF O 40 B=1.5 ITF O 41 B=1.9 ITF O 42 B=3.2 ITF O 43 B=1.9 ITF O 44 B=2.1 ITF O 45 B=1.6 ITF O 46 B=2.2 ITF O 47 B=1.4 ITF O 48 B=0.9 ITF O 49 B=1.3 ITF O 50 B=1.6 ITF O 51 B=1.8 ITF O 52 B=0.9 ITF O 53 B=1.5 ITF O 54 B=2.5 ITF O 55 B=2.6 ITF O 56 B=2.8 ITF O 57 B=1.8 ITF O 58 B=1.9 ITF O 59 B=2.8 ITF O 60 B=3.2 ITF O 61 B=2.6 ITF O 62 B=4.5 ITF N 1 B=5.1 ITF N 2 B=5.8 ITF N 3 B=3.4 ITF N 4 B=3.7 ITF N 5 B=6.2 ITF N 6 B=9.9 ITF O 63 B=6. ITF O 64 B=13. ITF O 65 B=12. ITF O 66 B=10. ITF O 67 B=12. ITF O 68 B=7. ITF O 69 B=5. ITF O 70 B=14. ITF O 71 B=13. ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) W 1 1.1700 1.2200 1.7000 -0.4000 0.9100 0.5500 W 2 1.1700 1.4500 1.9300 -0.3600 0.7700 0.9000 W 3 1.8900 1.3400 1.8300 -0.1500 0.8900 0.8300 W 4 1.3700 1.2900 1.7500 -0.3500 0.7200 0.6100 W 5 0.8400 1.2500 2.5100 -0.2100 1.2500 0.6200 W 6 0.8100 1.3000 2.5000 0.0100 0.9500 0.9100 W 7 1.1100 1.3500 2.2500 0.1200 0.7800 0.7900 W 8 0.7700 1.6200 2.3200 -0.2700 0.7800 0.8700 W 9 1.1000 1.2100 1.8000 0.0100 1.2600 0.5600 W 10 0.9800 1.6500 2.0600 -0.3200 1.1900 0.8200 W 11 1.6900 1.3000 2.1100 -0.1200 1.6500 0.6200 W 12 1.2000 1.0200 2.1300 -0.0500 1.3400 0.3700 W 13 1.8200 0.8800 2.3200 -0.4400 0.8600 0.6100 W 14 1.5900 1.1500 2.6200 -0.4400 0.5200 1.1200 W 15 1.4300 1.4500 2.7200 -0.7000 0.9700 0.9300 W 16 2.7300 1.2000 2.2700 -0.4900 1.3300 0.9000 W 17 1.7500 1.1000 2.4600 -0.5700 1.0800 0.7100 W 18 1.7900 0.9800 2.2900 0.0600 1.1400 0.7900 RVAL 0.114 COL ICSD Collection Code 58 DATE Recorded Jan 1, 1980; updated Feb 17, 1987 NAME Lithium sulfate - beta FORM Li2 (S O4) = Li2 O4 S TITL Crystal structure of beta-Li2 S O4 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 982-983 AUT Nord A G CELL a=8.239 b=4.954 c=8.474 à=90.0 á=108.0 ç=90.0 V=329.0 Z=4 SGR P 1 21/a 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP28 ANX AB2X4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Li 1 1.000 4e 0.1986 0.5693 0.3806 Li 2 1.000 4e 0.4356 0.5755 0.1287 S 1 6.000 4e 0.311 0.064 0.2516 O 1 -2.000 4e 0.4636 -0.0644 0.2299 O 2 -2.000 4e 0.1636 0.0058 0.1053 O 3 -2.000 4e 0.2747 -0.0507 0.3981 O 4 -2.000 4e 0.3389 0.3572 0.2739 WYCK e7 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Li 1 0.0058 0.0117 0.0047 -0.0007 0.0036 0.0003 Li 2 0.0058 0.0151 0.0049 -0.0004 0.0045 -0.0032 S 1 0.0031 0.0071 0.0028 -0.0005 0.0019 -0.0005 O 1 0.0037 0.0121 0.0060 0.0019 0.0034 -0.0036 O 2 0.0037 0.0201 0.0034 -0.0034 0.0002 -0.0003 O 3 0.0078 0.0117 0.0033 -0.0045 0.0051 -0.0002 O 4 0.0064 0.0069 0.0063 -0.0011 0.0066 -0.0011 RVAL 0.039 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 59 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME GALLIUM SULFIDE (1/1) - beta FORM Ga S = Ga S TITL Refinement of the 2h Ga S beta-type REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 983-984 AUT Kuhn A, ChevyÿA CELL a=3.587 b=3.587 c=15.492 à=90.0 á=90.0 ç=120.0 V=172.6 Z=4 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP8 ANX NO PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ga 1 0.000 4f 1/3 2/3 0.171 S 1 0.000 4f 1/3 2/3 0.6016 WYCK f2 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ga 1 0.0126 0.0126 0.0007 0.0055 0.0000 0.0000 S 1 0.0102 0.0102 0.0007 0.0051 0.0000 0.0000 RVAL 0.089 COL ICSD Collection Code 62 DATE Recorded Jan 1, 1980; updated Apr 20, 1991 NAME Potassium tetraoxorhenate(VII) FORM K (Re O4) = K O4 Re TITL Refinements of the crystal structures of K Tc O4, K Re O4 and Os O4. Bond lengths in tetrahedral oxo-anions and oxides of d$(0 transition metals REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1334-1337 AUT Krebs B, HasseÿK CELL a=5.674 b=5.674 c=12.688 à=90.0 á=90.0 ç=90.0 V=408.5 D=4.68 Z=4 SGR I 41/a Z (88) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tI24 ANX ABX4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Re 1 7.000 4a 0. 1/4 1/8 K 1 1.000 4b 0. 1/4 5/8 O 1 -2.000 16f 0.1166 0.031 0.2027 WYCK f b a ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Re 1 0.0138 0.0138 0.0164 0.0000 0.0000 0.0000 K 1 0.0313 0.0313 0.0281 0.0000 0.0000 0.0000 O 1 0.0300 0.0206 0.0252 -0.0007 -0.0014 0.0075 RVAL 0.042 COL ICSD Collection Code 63 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME OSMIUM(VIII) OXIDE FORM Os O4 = O4 Os TITL Refinements of the crystal structures of K Tc O4, K Re O4 and Os O4. Bond lengths in tetrahedral oxo-anions and oxides of d$(0 transition metals REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1334-1337 AUT Krebs B, HasseÿK CELL a=9.374 b=4.515 c=8.630 à=90.0 á=116.6 ç=90.0 V=326.6 Z=4 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC20 ANX AX4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Os 1 8.000 4e 0. 0.2594 1/4 O 1 -2.000 8f 0.1125 0.0366 0.1927 O 2 -2.000 8f 0.1177 0.4832 0.419 WYCK f2 e ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Os 1 0.0263 0.0221 0.0210 0.0000 0.0128 0.0000 O 1 0.0427 0.0533 0.0542 -0.0073 0.0269 -0.0011 O 2 0.0425 0.0664 0.0188 -0.0040 -0.0030 -0.0110 RVAL 0.051 COL ICSD Collection Code 64 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME NICKEL MOLYBDENUM SULFIDE (0.7/3/4) FORM Ni0.70 Mo3 S4 = Mo3 Ni.7 S4 TITL Etude structurale de combinaisons sulfurees et seleniees du molybdene V. Structures cristallines de phases MX Mo3 S4 (M Ni, Co, Fe) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1338-1342 AUT Guillevic J, BarsÿO, GrandjeanÿD CELL a=6.444 b=6.444 c=6.444 à=94.7 á=94.7 ç=94.7 V=264.8 D=5.83 Z=2 SGR R -3 R (148) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hR15 ANX N6OP8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 0.000 6f 0.21599 0.40478 0.54343 S 1 0.000 6f 0.37666 0.13442 0.72647 S 2 0.000 2c 0.19778 0.19778 0.19778 Ni 1 0.000 6f 0.0558 0.0831 0.8334 0.1167 Ni 2 0.000 6f 0.0134 0.3469 0.9418 0.1167 WYCK f4 c ITF Ni 1 B=1.71 ITF Ni 2 B=1.76 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Mo 1 0.0034 0.0036 0.0036 0.0004 0.0004 0.0005 S 1 0.0058 0.0041 0.0055 0.0005 0.0012 0.0008 S 2 0.0049 0.0049 0.0049 -0.0001 -0.0001 -0.0001 RVAL 0.042 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 65 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME SODIUM DIHYDROGENPHOSPHATE DIHYDRATE FORM Na H2 (P O4) (H2 O)2 = H6 Na O6 P TITL Hydrogen bonding in the cristalline state. The crystal structure of Na H2 P O4 (H2O) by X-ray and neutron diffraction REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 987-994 AUT Bartl H, CattiÿM, FerrarisÿG CELL a=7.275 b=11.384 c=6.606 à=90.0 á=90.0 ç=90.0 V=547.1 Z=4 SGR P 21 21 21 (19) - orthorhombic CLAS 222 (Hermann-Mauguin) - D2 (Schoenflies) PRS oP56 ANX ABX6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 5.000 4a 0.7135 0.6508 0.956 Na 1 1.000 4a 0.3928 0.4204 0.7803 O 1 -2.000 4a 0.7261 0.7819 0.9452 O 2 -2.000 4a 0.8291 0.5853 0.8012 O 3 -2.000 4a 0.511 0.6038 0.9284 O 4 -2.000 4a 0.7765 0.6142 1.1756 OH2 5 -2.000 4a 0.0453 0.7229 0.5454 OH2 6 -2.000 4a 0.1229 0.457 0.9732 H 1 1.000 4a 0.425 0.645 0.97 H 2 1.000 4a 3/4 0.535 1.215 H 3 1.000 4a 0. 0.69 0.655 H 4 1.000 4a 0.155 3/4 0.605 H 5 1.000 4a 0. 1/2 0.905 H 6 1.000 4a 0.075 0.39 0.995 WYCK a8 ITF H 1 B=2. ITF H 2 B=2. ITF H 3 B=2. ITF H 4 B=2. ITF H 5 B=2. ITF H 6 B=2. ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) P 1 1.0700 1.0400 1.2300 -0.0100 -0.0400 -0.1100 Na 1 1.7800 1.9300 1.8700 -0.1700 -0.0700 -0.2600 O 1 1.7900 1.3800 2.1100 -0.1000 -0.6100 -0.0400 O 2 1.7300 1.9400 2.0200 0.0400 0.4400 -0.5300 O 3 1.3200 1.7200 2.4700 -0.1000 -0.0800 -0.5800 O 4 1.9300 2.0000 1.5400 -0.3100 -0.2800 0.3400 O 5 2.9700 2.6500 2.0400 -0.0900 0.5100 -0.1400 O 6 2.0400 2.0200 2.6800 0.2000 0.1400 0.1000 RVAL 0.032 COL ICSD Collection Code 66 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME SODIUM DIHYDROGENPHOSPHATE DIHYDRATE FORM Na H2 (P O4) (H2 O)2 = H6 Na O6 P TITL Hydrogen bonding in the cristalline state. The crystal structure of Na H2 P O4 (H2O) by X-ray and neutron diffraction REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 987-994 AUT Bartl H, CattiÿM, FerrarisÿG CELL a=7.275 b=11.384 c=6.606 à=90.0 á=90.0 ç=90.0 V=547.1 Z=4 SGR P 21 21 21 (19) - orthorhombic CLAS 222 (Hermann-Mauguin) - D2 (Schoenflies) PRS oP56 ANX ABX6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 5.000 4a 0.7135 0.6508 0.9557 Na 1 1.000 4a 0.3918 0.4202 0.7805 O 1 -2.000 4a 0.726 0.7824 0.9451 O 2 -2.000 4a 0.8288 0.5858 0.8017 O 3 -2.000 4a 0.5107 0.604 0.9298 O 4 -2.000 4a 0.7764 0.6137 1.1756 OH2 5 -2.000 4a 0.0455 0.7234 0.5459 OH2 6 -2.000 4a 0.1227 0.4565 0.9737 H 1 1.000 4a 0.4031 0.654 0.9827 H 2 1.000 4a 0.7346 0.5316 1.2192 H 3 1.000 4a -0.0304 0.6793 0.6411 H 4 1.000 4a 0.1456 0.7508 0.6224 H 5 1.000 4a 0.0314 0.5039 0.9046 H 6 1.000 4a 0.0692 0.3802 0.9881 WYCK a8 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) P 1 1.0700 0.6000 0.9400 -0.1300 0.0100 -0.1100 Na 1 1.5400 1.3800 1.5100 -0.1800 0.0700 -0.2800 O 1 1.7200 0.5500 1.8900 0.1100 -0.3600 -0.0200 O 2 1.6600 1.2100 1.6200 0.2400 0.3700 -0.5200 O 3 0.9400 1.1600 2.2900 -0.0900 0.0000 -0.6100 O 4 1.8900 1.3600 1.2400 -0.2800 -0.3800 0.3700 O 5 3.0400 1.8300 1.9400 -0.1300 0.5000 -0.1500 O 6 1.8300 1.5200 2.2800 0.2900 0.2100 -0.1300 H 1 2.3400 1.7300 2.4500 0.1300 0.1600 -0.3200 H 2 2.6900 2.0200 2.1500 -0.1000 -0.2900 0.2900 H 3 4.1000 2.7900 2.8800 -0.1800 0.8900 -0.1100 H 4 3.6600 4.7300 4.0800 -0.2900 -0.2200 -0.2200 H 5 3.5600 2.6900 3.2200 0.5000 -0.3100 0.2500 H 6 3.3600 2.2900 4.7000 -0.2400 -0.0500 0.2100 REM NDS (neutron diffraction from a single crystal) RVAL 0.059 COL ICSD Collection Code 67 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME LEAD MOLYBDENUM SULFIDE (0.5/3/4) FORM Pb0.46 Mo3 S4 = Mo3 Pb.46 S4 TITL Etude structurale de combinaisons sulfurees et seleniees du molybdene. VI.Structures cristallines de PbX Mo3 S4 et de PbX Mo3 Se4 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1342-1345 AUT Guillevic J, LestratÿH, GrandjeanÿD CELL a=6.544 b=6.544 c=6.544 à=89.5 á=89.5 ç=89.5 V=280.2 D=6.10 Z=2 SGR R -3 R (148) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hR15 ANX N6OP8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 0.000 6f 0.22726 0.41624 0.56197 S 1 0.000 6f 0.383 0.12529 0.74211 S 2 0.000 2c 0.24363 0.24363 0.24363 Pb 1 0.000 1a 0. 0. 0. 0.92 WYCK f2 c a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Mo 1 0.0039 0.0038 0.0039 0.0002 0.0001 0.0002 S 1 0.0059 0.0043 0.0055 0.0000 0.0007 0.0005 S 2 0.0065 0.0065 0.0065 -0.0010 -0.0010 -0.0010 Pb 1 0.0114 0.0114 0.0114 -0.0028 -0.0028 -0.0028 RVAL 0.057 COL ICSD Collection Code 68 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME LEAD MOLYBDENUM SELENIDE (0.5/3/4) FORM Pb0.50 Mo3 Se4 = Mo3 Pb.5 Se4 TITL Etude structurale de combinaisons sulfurees et seleniees du molybdene. VI.Structures cristallines de PbX Mo3 S4 et de PbX Mo3 Se4 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1342-1345 AUT Guillevic J, LestratÿH, GrandjeanÿD CELL a=6.810 b=6.810 c=6.810 à=89.2 á=89.2 ç=89.2 V=315.7 D=7.42 Z=2 SGR R -3 R (148) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hR15 ANX N6OP8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 0.000 6f 0.23642 0.42064 0.56089 Se 1 0.000 6f 0.38189 0.12015 0.74816 Se 2 0.000 2c 0.24223 0.24223 0.24223 Pb 1 0.000 1a 0. 0. 0. WYCK f2 c a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Mo 1 0.0026 0.0026 0.0027 -0.0002 -0.0001 -0.0001 Se 1 0.0046 0.0031 0.0040 -0.0004 0.0005 0.0002 Se 2 0.0051 0.0051 0.0051 -0.0010 -0.0010 -0.0010 Pb 1 0.0106 0.0106 0.0106 -0.0028 -0.0028 -0.0028 RVAL 0.049 COL ICSD Collection Code 69 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME COBALT MOLYBDENUM SULFIDE (0.8/3/3.8) FORM Co0.75 Mo3 S3.75 = Co.75 Mo3 S3.75 TITL Etude structurale de combinaisons sulfurees et seleniees du molybdene. V.Structures cristallines de phases MX Mo3 S4 (M Ni, Co, Fe) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1338-1342 AUT Guillevic J, BarsÿO, GrandjeanÿD CELL a=6.483 b=6.483 c=6.483 à=95.3 á=95.3 ç=95.3 V=268.8 D=5.74 Z=2 SGR R -3 R (148) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hR15 ANX N3OP4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 0.000 6f 0.21939 0.40595 0.5419 S 1 0.000 6f 0.3743 0.13434 0.72378 0.9375 S 2 0.000 2c 0.20023 0.20023 0.20023 0.9375 Co 1 0.000 6f 0.0536 0.0895 0.8562 0.125 Co 2 0.000 6f 0.0155 0.3479 0.948 0.125 WYCK f4 c ITF Co 1 B=1.88 ITF Co 2 B=1.75 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Mo 1 0.0036 0.0037 0.0038 0.0002 0.0002 0.0003 S 1 0.0062 0.0040 0.0058 0.0001 0.0011 0.0005 S 2 0.0061 0.0061 0.0061 -0.0007 -0.0007 -0.0007 RVAL 0.038 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 70 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME IRON MOLYBDENUM SULFIDE (0.7/3/4) FORM Fe0.66 Mo3 S4 = Fe.66 Mo3 S4 TITL Etude structurale de combinaisons sulfurees et seleniees du molybdene. V.Structures cristallines de phases MX Mo3 S4 (M Ni, Co, Fe) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1338-1342 AUT Guillevic J, BarsÿO, GrandjeanÿDÿ0 CELL a=6.497 b=6.497 c=6.497 à=94.8 á=94.8 ç=94.8 V=271.2 D=5.66 Z=2 SGR R -3 R (148) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hR15 ANX N6OP8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 0.000 6f 0.22029 0.40764 0.54415 S 1 0.000 6f 0.37418 0.1337 0.72546 S 2 0.000 2c 0.20527 0.20527 0.20527 Fe 1 0.000 6f 0.0526 0.0768 0.8706 0.11 Fe 2 0.000 6f 0.038 0.3392 0.9459 0.11 WYCK f4 c ITF Fe 1 B=1.89 ITF Fe 2 B=2.15 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Mo 1 0.0028 0.0027 0.0028 0.0002 0.0001 0.0002 S 1 0.0054 0.0033 0.0049 0.0003 0.0009 0.0005 S 2 0.0051 0.0051 0.0051 -0.0006 -0.0006 -0.0006 RVAL 0.030 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 71 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME IRON TIN (3/2) FORM Fe3 Sn2 = Fe3 Sn2 TITL Structure cristalline du stannure de fer Fe3 Sn2 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1348-1351 AUT Malaman B, RoquesÿB, CourtoisÿA, ProtasÿJ CELL a=5.344 b=5.344 c=19.845 à=90.0 á=90.0 ç=120.0 V=490.8 Z=6 SGR R -3 m H (166) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR30 ANX N2O3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Fe 1 0.000 18h 0.4949 -0.4949 0.1134 Sn 1 0.000 6c 0. 0. 0.10387 Sn 2 0.000 6c 0. 0. 0.33158 WYCK h c2 ITF Fe 1 B=0.11(0) ITF Sn 1 B=0.15(0) ITF Sn 2 B=0.18(0) RVAL 0.059 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 72 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME RUBIDIUM DILITHIUM HEPTAFLUORODIBERYLLATE FORM Rb Li2 Be2 F7 = Be2 F7 Li2 Rb TITL Structure cristalline du pyrofluoroberyllate Rb Li2 Be2 F7 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1356-1362 AUT Vicat J, TranquiÿD, AleonardÿS CELL a=12.376 b=4.948 c=10.054 à=90.0 á=90.3 ç=90.0 V=615.7 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP48 ANX AB2C2X7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Rb 1 1.000 4e 0.25 0.7317 0.1406 Li 1 1.000 4e 0.5013 0.2081 0.1495 Li 2 1.000 4e 0.0011 0.7088 0.3473 Be 1 2.000 4e 0.3655 0.2242 0.3994 Be 2 2.000 4e 0.1303 0.2138 0.4033 F 1 -1.000 4e 0.248 0.2988 0.3509 F 2 -1.000 4e 0.3824 0.323 0.5411 F 3 -1.000 4e 0.4453 0.3717 0.3037 F 4 -1.000 4e 0.3805 -0.0798 0.3889 F 5 -1.000 4e 0.1211 -0.0941 0.3886 F 6 -1.000 4e 0.0482 0.3574 0.312 F 7 -1.000 4e 0.1197 0.3032 0.5471 WYCK e12 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Rb 1 0.0341 0.0247 0.0248 0.0009 0.0017 -0.0016 Li 1 0.0223 0.0221 0.0211 -0.0031 0.0039 -0.0091 Li 2 0.0137 0.0368 0.0260 0.0062 -0.0039 -0.0109 Be 1 0.0115 0.0153 0.0274 -0.0018 0.0069 0.0043 Be 2 0.0168 0.0221 0.0169 -0.0022 0.0059 0.0068 F 1 0.0169 0.0262 0.0242 0.0033 0.0016 0.0020 F 2 0.0254 0.0527 0.0201 0.0097 -0.0017 -0.0104 F 3 0.0317 0.0233 0.0317 -0.0107 0.0193 -0.0067 F 4 0.0217 0.0167 0.0552 0.0086 0.0095 0.0023 F 5 0.0251 0.0175 0.0429 -0.0012 -0.0054 -0.0054 F 6 0.0265 0.0211 0.0308 -0.0108 -0.0116 0.0077 F 7 0.0235 0.0420 0.0227 -0.0048 0.0068 -0.0069 RVAL 0.053 COL ICSD Collection Code 73 DATE Recorded Jan 1, 1980; updated Apr 30, 1987 NAME Molybdenum ditellurium oxide FORM Mo Te2 O7 = Mo O7 Te2 TITL Structure cristalline de l'ox de mixte de molybdene-tellure: Mo Te2 O7 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1417-1420 AUT Arnaud Y, Averbuch-PouchotÿMÿT, DurifÿA, GuidotÿJ CELL a=4.286 b=8.618 c=15.945 à=90.0 á=95.7 ç=90.0 V=586.1 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP40 ANX AB2X7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 6.000 4e 0.12276 0.86526 0.06805 Te 1 4.000 4e 0.15406 0.04167 0.2727 Te 2 4.000 4e 0.30688 0.30443 0.10936 O 1 -2.000 4e 0.9677 0.1678 0.4352 O 2 -2.000 4e 0.9422 0.397 0.3148 O 3 -2.000 4e 0.4276 0.1594 0.1928 O 4 -2.000 4e 0.4302 0.4814 0.1891 O 5 -2.000 4e 0.9096 0.3588 0.1438 O 6 -2.000 4e 0.4812 0.3729 0.4323 O 7 -2.000 4e 0.0278 0.1072 0.0502 WYCK e10 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Mo 1 0.0132 0.0012 0.0006 0.0003 0.0002 0.0000 Te 1 0.0100 0.0012 0.0006 0.0004 0.0003 -0.0000 Te 2 0.0111 0.0014 0.0006 0.0002 0.0008 0.0001 O 1 0.0320 0.0019 0.0010 0.0001 -0.0001 0.0002 O 2 0.0210 0.0015 0.0007 0.0026 0.0001 0.0005 O 3 0.0090 0.0021 0.0008 -0.0006 0.0005 0.0006 O 4 0.0090 0.0030 0.0010 -0.0009 0.0002 -0.0010 O 5 0.0100 0.0022 0.0011 -0.0002 0.0006 -0.0008 O 6 0.0140 0.0054 0.0012 0.0000 -0.0001 -0.0000 O 7 0.0170 0.0022 0.0006 0.0004 0.0002 -0.0001 RVAL 0.037 COL ICSD Collection Code 74 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME GERMANIUM IRON MANGANESE (6:3:4) FORM Fe3 Mn4 Ge6 = Fe3 Ge6 Mn4 TITL Structures cristallines de deux nouveaux germaniures ternaires: (Fe,Mn)7 Ge6 et (Co,Mn)7 Ge6 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1352-1355 AUT Malaman B, RoquesÿB, CourtoisÿA, ProtasÿJ CELL a=5.120 b=5.120 c=8.083 à=90.0 á=90.0 ç=120.0 V=183.5 D=7.41 Z=1 SGR P 6/m m m (191) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP13 ANX N6O7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Fe 1 0.000 6i 1/2 0. 0.2509 0.4286 Mn 1 0.000 1b 0. 0. 1/2 0.5714 Ge 1 0.000 2c 1/3 2/3 0. Ge 2 0.000 2d 1/3 2/3 1/2 Ge 3 0.000 2e 0. 0. 0.1623 Fe 2 0.000 1b 0. 0. 1/2 0.4286 Mn 2 0.000 6i 1/2 0. 0.2509 0.5714 WYCK i e d c b ITF Fe 1 B=.0(0) ITF Mn 1 B=0.66(0) ITF Ge 1 B=0.09(0) ITF Ge 2 B=0.12(0) ITF Ge 3 B=0.07(0) ITF Fe 2 B=.0(0) ITF Mn 2 B=0.66(0) RVAL 0.063 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 76 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME POTASSIUM CYCLO-TRIPHOSPHATE FORM K3 P3 O9 = K3 O9 P3 TITL Structure cristalline du trimetaphosphate de potassium K3 P3 O9 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1427-1430 AUT Bagieu-Beucher M, TordjmanÿI, DurifÿA, GuitelÿJÿC CELL a=11.074 b=11.965 c=7.350 à=90.0 á=102.2 ç=90.0 V=952.0 Z=4 SGR P 1 21/n 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP60 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- K 1 1.000 4e 0.4002 0.7569 0.0972 K 2 1.000 4e 0.3783 0.4183 0.1469 K 3 1.000 4e 0.0806 0.6418 0.1586 P 1 5.000 4e 0.1641 0.5547 0.7715 P 2 5.000 4e 0.3463 0.4293 0.627 P 3 5.000 4e 0.3246 0.6719 0.5757 O 1 -2.000 4e 0.2109 0.4449 0.6762 O 2 -2.000 4e 0.1924 0.6523 0.6337 O 3 -2.000 4e 0.3573 0.546 0.5206 O 4 -2.000 4e 0.2415 0.5717 0.9582 O 5 -2.000 4e 0.028 0.5482 0.7499 O 6 -2.000 4e 0.3357 0.34 0.4869 O 7 -2.000 4e 0.4425 0.4225 0.8006 O 8 -2.000 4e 0.2978 0.7388 0.404 O 9 -2.000 4e 0.4188 0.7103 0.7388 WYCK e15 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) K 1 0.0031 0.0038 0.0096 0.0003 0.0026 -0.0001 K 2 0.0042 0.0038 0.0109 0.0004 0.0019 0.0014 K 3 0.0050 0.0034 0.0163 -0.0003 0.0058 -0.0011 P 1 0.0025 0.0026 0.0099 0.0004 0.0030 0.0005 P 2 0.0024 0.0026 0.0071 -0.0000 0.0021 -0.0010 P 3 0.0026 0.0026 0.0066 0.0002 0.0022 0.0007 O 1 0.0034 0.0027 0.0104 -0.0004 0.0022 -0.0009 O 2 0.0025 0.0028 0.0088 0.0007 0.0025 0.0022 O 3 0.0032 0.0034 0.0094 -0.0008 0.0040 -0.0008 O 4 0.0043 0.0036 0.0055 0.0010 0.0021 -0.0007 O 5 0.0016 0.0055 0.0174 0.0000 0.0034 0.0013 O 6 0.0041 0.0049 0.0113 -0.0005 0.0037 -0.0010 O 7 0.0024 0.0047 0.0084 0.0005 0.0017 0.0004 O 8 0.0043 0.0043 0.0103 0.0012 0.0029 0.0025 O 9 0.0027 0.0052 0.0076 -0.0005 0.0016 -0.0003 RVAL 0.040 COL ICSD Collection Code 77 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME BISMUTH YTTRIUM (3:5) FORM Y5 Bi3 = Bi3 Y5 TITL Crystal structure of Y5 Bi3 and its relation to the Yb5 Sb3 type structures REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1440-1445 AUT Wang Y, GabeÿEÿJ, CalvertÿL, TaylorÿJÿC CELL a=8.179 b=9.401 c=11.957 à=90.0 á=90.0 ç=90.0 V=919.4 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP32 ANX N3O5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Bi 1 0.000 8d 0.0664 -0.003 0.174 Bi 2 0.000 4c 0.0889 1/4 0.4577 Y 1 0.000 4c 0.4726 1/4 0.4902 Y 2 0.000 4c 0.3146 1/4 0.2194 Y 3 0.000 8d 0.1934 0.5607 0.4404 Y 4 0.000 4c 0.1458 1/4 0.7126 WYCK d2 c4 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Bi 1 0.0010 0.0007 0.0007 0.0001 -0.0001 -0.0000 Bi 2 0.0009 0.0008 0.0007 0.0000 0.0000 0.0000 Y 1 0.0006 0.0010 0.0008 0.0000 -0.0000 0.0000 Y 2 0.0008 0.0010 0.0008 0.0000 0.0001 0.0000 Y 3 0.0009 0.0008 0.0008 -0.0001 0.0001 -0.0001 Y 4 0.0011 0.0012 0.0007 0.0000 0.0001 0.0000 RVAL 0.031 COL ICSD Collection Code 79 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME TELLURIUM IODIDE FORM Te I4 = I4 Te TITL Kristallstruktur des Tellurtetrajodids Te I4 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1470-1476 AUT Krebs B, PaulatÿV CELL a=13.635 b=16.798 c=14.624 à=90.0 á=90.0 ç=90.0 V=3349.5 Z=16 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP80 ANX AX4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 4.000 4c 0.14092 1/4 0.59862 Te 2 4.000 8d 0.13471 0.10875 0.32949 Te 3 4.000 4c 0.13113 1/4 0.05877 I 1 -1.000 4c 0.00012 1/4 0.7354 I 2 -1.000 8d 0.25397 0.12881 0.66905 I 3 -1.000 8d 0.261 0.0009 0.41054 I 4 -1.000 8d 0.01636-0.00538 0.24875 I 5 -1.000 8d 0.01753 0.12706-0.01344 I 6 -1.000 4c 0.26796 1/4 -0.08044 I 7 -1.000 8d 0.00596 0.11921 0.48969 I 8 -1.000 8d 0.26206 0.11813 0.16345 I 9 -1.000 4c 0.26826 1/4 0.41482 I 10 -1.000 4c 0.00161 1/4 0.2424 WYCK d7 c6 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Te 1 2.1100 1.3400 1.4900 0.0000 0.0100 0.0000 Te 2 2.1900 1.2200 1.5400 0.0600 -0.0900 -0.0800 Te 3 2.2800 1.5400 1.2900 0.0000 0.0700 0.0000 I 1 3.5600 3.1400 2.2800 0.0000 1.1700 0.0000 I 2 3.9700 2.3500 2.8700 1.0300 -0.5800 0.3600 I 3 3.6400 2.1400 2.6700 0.8300 -0.3200 0.5100 I 4 3.3900 2.5800 3.3700 -1.0400 -0.0800 -1.0200 I 5 3.1300 2.7100 3.2300 -0.8600 -0.4100 -0.6600 I 6 2.9800 2.9100 2.2900 0.0000 0.7300 0.0000 I 7 2.5800 2.4300 2.0900 -0.6800 0.6400 -0.5400 I 8 2.3900 2.4100 2.0400 0.5100 0.5300 0.3100 I 9 1.9300 1.7300 1.8500 0.0000 0.0900 0.0000 I 10 1.8700 1.9300 1.8700 0.0000 -0.0300 0.0000 RVAL 0.051 COL ICSD Collection Code 80 DATE Recorded Jan 1, 1980; updated Feb 16, 1987 NAME Bismuth cerium disulfide oxide FORM Ce Bi O S2 = Bi Ce O S2 TITL Structure cristalline de l oxysulfure de cerium et de bismuth Ce Bi O S2 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1476-1479 AUT Ceolin R, RodierÿN CELL a=4.008 b=4.008 c=13.500 à=90.0 á=90.0 ç=90.0 V=216.9 Z=2 SGR P 4/n m m Z (129) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tP10 ANX ABXY2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ce 1 3.000 2c 1/4 1/4 0.5936 Bi 1 3.000 2c 1/4 1/4 0.1263 S 1 -2.000 2c 1/4 1/4 0.313 S 2 -2.000 2c 1/4 1/4 0.879 O 1 -2.000 2b 3/4 1/4 1/2 WYCK c4 b ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ce 1 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 Bi 1 0.0250 0.0250 0.0010 0.0000 0.0000 0.0000 S 1 0.0100 0.0100 0.0012 0.0000 0.0000 0.0000 S 2 0.0200 0.0200 0.0040 0.0000 0.0000 0.0000 O 1 0.0800 0.0800 0.0010 0.0000 0.0000 0.0000 RVAL 0.055 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 81 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME LANTHANUM RHENIUM OXIDE * FORM La4 (Re2) O10 = La4 O10 Re2 TITL Crystal structure of La4 (Re2) O10, a fluorite-related structure containing rhenium doublets REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1485-1489 AUT Waltersson K CELL a=8.935 b=8.935 c=6.011 à=90.0 á=90.0 ç=90.0 V=479.9 Z=2 SGR I 4/m (87) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tI32 ANX NO2P5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Re 1 0.000 4e 0. 0. 0.18788 La 1 0.000 8h 0.18154 0.39372 0. O 1 0.000 4d 1/2 0. 1/4 O 2 0.000 16i 0.09517 0.18615 0.25775 WYCK i h e d ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Re 1 0.0009 0.0009 0.0022 0.0000 0.0000 0.0000 La 1 0.0011 0.0014 0.0034 0.0001 0.0000 0.0000 O 1 0.0017 0.0017 0.0015 0.0000 0.0000 0.0000 O 2 0.0017 0.0013 0.0055 -0.0002 -0.0002 0.0000 RVAL 0.035 COL ICSD Collection Code 82 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME CALCIUM NITRATE DIHYDRATE - alpha FORM Ca (N O3)2 (H2 O)2 = H4 Ca N2 O8 TITL Structure cristalline de l'hydrate Ca (N O3)$(2$(-(H2 O)2 alpha REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1496-1499 AUT Leclaire A, MitschlerÿA, MonierÿJÿC CELL a=11.827 b=16.538 c=12.622 à=90.0 á=90.0 ç=90.0 V=2468.8 D=2.14 Z=16 SGR C c c a Z (68) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oC240 ANX AB2X8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ca 1 2.000 8f 1/2 0.51059 1/4 Ca 2 2.000 8e 0.27196 1/4 1/4 O 1 -2.000 16i 0.13048 0.13275 0.27624 O 2 -2.000 16i 0.02139 0.12408 0.41257 O 3 -2.000 16i 0.13076 0.22657 0.39081 N 1 5.000 16i 0.0925 0.15981 0.36143 O 4 -2.000 16i 0.38141 0.12587 0.20372 O 5 -2.000 16i 0.27399 0.12827 0.06603 O 6 -2.000 16i 0.37308 0.02063 0.10241 N 2 5.000 16i 0.34114 0.0922 0.12161 OH2 7 -2.000 16i 0.38771 0.20739 0.39638 OH2 8 -2.000 16i 0.36771 0.03206 0.3875 H 1 1.000 16i 0.35937 0.22708 0.46641 0.5 H 2 1.000 16i 0.46675 0.22846 0.3911 0.5 H 3 1.000 16i 0.39037 0.01243 0.45937 0.5 H 4 1.000 16i 3/8 0.09228 0.38943 0.5 H 5 1.000 16i 0.62616 0.2253 0.02908 0.5 H 6 1.000 16i 0.61546 0.147 0.10102 0.5 H 7 1.000 16i 0.61819 0.02242 0.03541 0.5 H 8 1.000 16i 0.71489 0.02166 0.12253 0.5 WYCK i10 f e ITF H 1 B=3.5 ITF H 2 B=3.5 ITF H 3 B=3.5 ITF H 4 B=3.5 ITF H 5 B=3.5 ITF H 6 B=3.5 ITF H 7 B=3.5 ITF H 8 B=3.5 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ca 1 0.0027 0.0012 0.0029 0.0000 0.0002 0.0000 Ca 2 0.0030 0.0012 0.0032 0.0000 0.0000 0.0003 O 1 0.0064 0.0014 0.0036 -0.0007 0.0011 -0.0002 O 2 0.0042 0.0013 0.0060 0.0000 0.0014 0.0005 O 3 0.0059 0.0015 0.0050 -0.0005 0.0011 -0.0010 N 1 0.0026 0.0014 0.0036 -0.0001 -0.0003 0.0005 O 4 0.0070 0.0015 0.0035 0.0003 -0.0010 -0.0006 O 5 0.0053 0.0015 0.0067 0.0004 -0.0018 0.0011 O 6 0.0075 0.0011 0.0047 0.0010 -0.0013 -0.0006 N 2 0.0031 0.0021 0.0029 -0.0002 -0.0002 0.0004 O 7 0.0052 0.0016 0.0031 0.0007 -0.0002 -0.0001 O 8 0.0061 0.0014 0.0041 0.0005 0.0014 0.0005 RVAL 0.084 COL ICSD Collection Code 83 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME VANADIUM PHOSPHIDE (1/1.7) FORM V P1.7455 = P1.7455 V TITL High-pressure phases with ordered defect Pb F Cl type structures in the systems V-P and Nb-P REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1499-1505 AUT Jeitschko W, DonohueÿPÿC, JohnsonÿV CELL a=6.324 b=6.324 c=7.267 à=90.0 á=90.0 ç=90.0 V=290.6 Z=8 SGR P -4 m 2 (115) - tetragonal CLAS -42m (Hermann-Mauguin) - D2d (Schoenflies) PRS tP22 ANX N4O7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- V 1 0.000 4j 0.2502 0. 0.2619 V 2 0.000 4k 0.2555 1/2 0.2548 P 1 0.000 4j 0.248 0. 0.6063 P 2 0.000 4k 0.2494 1/2 0.5995 P 3 0.000 1b 1/2 1/2 0. P 4 0.000 4j 0.4658 0. 0.9981 0.367(5) P 5 0.000 8l 0.2116 0.2418 0.0026 0.437(3) WYCK l k2 j3 b ITF P 4 B=0.40(5) ITF P 5 B=0.40(3) ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) V 1 0.0036 0.0029 0.0015 0.0000 0.0003 0.0000 V 2 0.0010 0.0048 0.0009 0.0000 -0.0001 0.0000 P 1 0.0045 0.0023 0.0021 0.0000 0.0005 0.0000 P 2 0.0030 0.0037 0.0015 0.0000 -0.0004 0.0000 P 3 0.0062 0.0062 0.0007 0.0000 0.0000 0.0000 RVAL 0.044 COL ICSD Collection Code 87 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME COBALT THIOCYANATE TRIHYDRATE FORM Co (S C N)2 (H2 O)3 = C2 H6 Co N2 O3 S2 TITL The crystal structure of cobalt(II) thiocyanate trihydrate REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1526-1529 AUT Cano F H, Garcia-BlancoÿSÿ0, LaveratÿAÿG CELL a=12.490 b=6.024 c=10.740 à=90.0 á=90.5 ç=90.0 V=808.0 D=1.90 Z=4 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC64 ANX AB2X2Y2Z3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Co 1 2.000 4d 1/4 1/4 1/2 N 1 -3.000 8f 0.2908 0.119 0.6715 C 1 4.000 8f 0.3306 0.077 0.7666 S 1 -2.000 8f 0.3893 0.0178 0.9021 O 1 -2.000 8f 0.374 0.4787 0.5269 O 2 -2.000 4e 1/2 -0.4304 3/4 H 1 1.000 8f 0.3728 0.605 0.5015 H 2 1.000 8f 0.4116 0.4827 0.5965 H 3 1.000 8f 0.455 -0.3384 0.7836 WYCK f4 e d ITF H 1 U=0.0413(108) ITF H 2 U=0.0351(107) ITF H 3 U=0.0785(194) ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Co 1 0.0284 0.0240 0.0159 -0.0050 -0.0054 0.0034 N 1 0.0410 0.0321 0.0206 0.0021 -0.0047 0.0045 C 1 0.0306 0.0239 0.0202 0.0002 -0.0020 0.0020 S 1 0.0347 0.0312 0.0218 -0.0027 -0.0100 0.0056 O 1 0.0379 0.0323 0.0386 -0.0115 -0.0113 0.0051 O 2 0.0526 0.0423 0.0435 0.0000 0.0010 0.0000 RVAL 0.030 COL ICSD Collection Code 88 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME Dipotassium tecto-decaoxotritungstate FORM K2 W3 O10 = K2 O10 W3 TITL The crystal structure of K2 W3 O10 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1522-1525 AUT Okada K, MorikawaÿH, MarumoÿF, IwaiÿS CELL a=10.947 b=3.864 c=31.955 à=90.0 á=108.4 ç=90.0 V=1282.3 D=6.13 Z=6 SGR P 1 2/c 1 (13) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP90 ANX A2B3X10 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- W 1 6.000 4g -0.0059 0.0584 0.05203 W 2 6.000 4g 0.2945 -0.0531 0.0542 W 3 6.000 4g 0.3995 0.0593 0.34947 W 4 6.000 4g 0.1529 0.0598 0.2355 W 5 6.000 2f 1/2 -0.0744 1/4 K 1 1.000 4g 0.2845 0.493 0.1525 K 2 1.000 4g 0.1119 0.537 0.3451 K 3 1.000 4g 0.3696 0.505 0.4509 0.5 K 4 1.000 4g 0.3143 0.523 0.4545 0.5 O 1 -2.000 4g 0.1172 0.018 0.009 O 2 -2.000 4g 0.3857 -0.041 0.0187 O 3 -2.000 4g 0.157 0.012 0.09 O 4 -2.000 4g 0.4163 0.01 0.1109 O 5 -2.000 4g 0.4994 0.024 0.3074 O 6 -2.000 4g 0.3192 0.021 0.23 O 7 -2.000 4g 0.2491 -0.028 0.3045 O 8 -2.000 2e 0. 0.027 1/4 O 9 -2.000 4g 0.0757 0. 0.1788 O 10 -2.000 4g 0.1084 0.027 0.417 O 11 -2.000 4g 0.3338 0.027 0.3918 O 12 -2.000 4g -0.0016 0.527 0.047 O 13 -2.000 4g 0.282 0.482 0.0562 O 14 -2.000 4g 0.4167 0.512 0.3462 O 15 -2.000 4g 0.1349 0.521 0.2419 O 16 -2.000 2f 1/2 0.49 1/4 WYCK g22 f2 e ITF O 1 B=0.8 ITF O 2 B=2. ITF O 3 B=1.1 ITF O 4 B=0.6 ITF O 5 B=2. ITF O 6 B=2.1 ITF O 7 B=1.8 ITF O 8 B=1.8 ITF O 9 B=1.8 ITF O 10 B=1.7 ITF O 11 B=2. ITF O 12 B=1.9 ITF O 13 B=1.8 ITF O 14 B=1.8 ITF O 15 B=1.9 ITF O 16 B=1.9 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) W 1 0.0015 0.0091 0.0001 0.0000 -0.0002 -0.0002 W 2 0.0014 0.0069 0.0001 -0.0003 -0.0002 0.0000 W 3 0.0013 0.0086 0.0001 0.0002 -0.0002 -0.0001 W 4 0.0014 0.0101 0.0001 -0.0002 -0.0002 -0.0000 W 5 0.0017 0.0084 0.0001 0.0000 -0.0001 0.0000 K 1 0.0060 0.0162 0.0003 -0.0006 -0.0001 0.0002 K 2 0.0055 0.0216 0.0009 0.0024 0.0000 -0.0003 K 3 0.0163 0.0194 0.0011 -0.0001 0.0029 0.0003 K 4 0.0124 0.0726 0.0009 0.0043 0.0008 0.0022 RVAL 0.074 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 89 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE FORM Cd3 (P3 O9)2 (H2 O)14 = H28 Cd3 O32 P6 TITL Etude a basse temperature du trimetaphosphate de cadmium tetradeca- hydrate Cd3 (P3 O9)2 (H2 O)14 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1533-1535 AUT Averbuch-Pouchot M T, DurifÿA, GuitelÿJÿC CELL a=12.285 b=12.285 c=5.494 à=90.0 á=90.0 ç=120.0 V=718.1 Z=1 SGR P -3 (147) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hP69 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cd 1 2.000 3e 1/2 1/2 0. P 1 5.000 6g 0.54217 0.35524 0.49038 OH2 1 -2.000 6g 0.5413 0.2267 0.5338 OH2 2 -2.000 6g 0.6456 0.158 0.222 O 3 -2.000 6g 0.0918 0.4633 0.3318 OH2 4 -2.000 6g 0.8973 0.2815 -0.0073 OH2 5 -2.000 6g 0.2454 0.0408 0.5248 H 1 1.000 6g 28 Atoms not located in Unit Cell O 6 -2.000 6g 2 Atoms not located in Unit Cell WYCK g7 e ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Cd 1 0.0035 0.0029 0.0080 0.0020 -0.0003 -0.0000 P 1 0.0024 0.0024 0.0091 0.0014 0.0002 -0.0000 O 1 0.0027 0.0024 0.0297 0.0012 0.0003 0.0009 O 2 0.0052 0.0048 0.0126 0.0014 -0.0002 -0.0014 O 3 0.0047 0.0034 0.0158 0.0014 -0.0027 -0.0007 O 4 0.0045 0.0043 0.0215 0.0013 -0.0002 0.0002 O 5 0.0068 0.0080 0.0525 0.0041 0.0004 -0.0033 REM TEM 293 RVAL 0.039 COL ICSD Collection Code 90 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE FORM Cd3 (P3 O9)2 (H2 O)14 = H28 Cd3 O32 P6 TITL Etude a basse temperature du trimetaphosphate de cadmium tetradeca- hydrate Cd3 (P3 O9)2 (H2 O)14 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1533-1535 AUT Averbuch-Pouchot M T, DurifÿA, GuitelÿJÿC CELL a=12.197 b=12.197 c=5.470 à=90.0 á=90.0 ç=120.0 V=704.7 Z=1 SGR P -3 (147) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hP69 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cd 1 2.000 3e 1/2 1/2 0. P 1 5.000 6g 0.54076 0.35413 0.48836 OH2 1 -2.000 6g 0.5405 0.2251 0.5383 OH2 2 -2.000 6g 0.6469 0.1596 0.218 O 3 -2.000 6g 0.0896 0.4601 0.3326 OH2 4 -2.000 6g 0.8985 0.2803 -0.0072 OH2 5 -2.000 6g 0.2445 0.0386 0.5309 H 1 1.000 6g 28 Atoms not located in Unit Cell O 6 -2.000 6g 2 Atoms not located in Unit Cell WYCK g7 e ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Cd 1 0.0012 0.0010 0.0029 0.0007 -0.0001 0.0000 P 1 0.0008 0.0007 0.0054 0.0005 0.0002 0.0001 O 1 0.0014 0.0012 0.0175 0.0008 0.0001 0.0003 O 2 0.0026 0.0021 0.0069 0.0009 -0.0000 -0.0005 O 3 0.0023 0.0024 0.0082 0.0009 -0.0006 -0.0002 O 4 0.0017 0.0014 0.0094 0.0005 0.0000 0.0003 O 5 0.0027 0.0030 0.0352 0.0017 -0.0009 -0.0015 REM TEM 93 RVAL 0.039 COL ICSD Collection Code 91 DATE Recorded Jan 1, 1980; updated Jul 1, 1993 NAME Dirubidium germanium tecto-octaoxotetragermanate FORM Rb2 Ge4 O9 = Ge4 O9 Rb2 TITL Structure cristalline de Rb2 Ge4 O9 et Rb2 Ti Ge3 O9 de type tetragermanate et etude structurale comparee de germanates en anneaux REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1536-1540 AUT Goreaud M, RaveauÿB CELL a=12.080 b=12.080 c=9.860 à=90.0 á=90.0 ç=120.0 V=1246.1 Z=6 SGR P -3 c 1 (165) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP90 ANX A2B4X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Rb 1 1.000 12g 0.004 0.3387 0.4303 Ge 1 4.000 2b 0. 0. 0. Ge 2 4.000 4d 1/3 2/3 0.4705 Ge 3 4.000 6f 0. 0.1755 3/4 Ge 4 4.000 12g 0.15 0.4824 0.7201 O 1 -2.000 6f 0. 0.4773 3/4 O 2 -2.000 12g 0.0724 0.148 0.8821 O 3 -2.000 12g 0.119 0.326 0.678 O 4 -2.000 12g 0.2496 0.5199 0.8584 O 5 -2.000 12g 0.1832 0.5784 0.5774 WYCK g6 f2 d b ITF Rb 1 B=1.19 ITF Ge 1 B=0.72 ITF Ge 2 B=0.52 ITF Ge 3 B=0.55 ITF Ge 4 B=0.56 ITF O 1 B=0.93 ITF O 2 B=0.89 ITF O 3 B=0.81 ITF O 4 B=0.53 ITF O 5 B=1.52 RVAL 0.076 COL ICSD Collection Code 92 DATE Recorded Jan 1, 1980; updated Jul 1, 1993 NAME Dirubidium titanium cyclo-trigermanate FORM Rb2 Ti Ge3 O9 = Ge3 O9 Rb2 Ti TITL Structure cristalline de Rb2 Ge4 O9 et Rb2 Ti Ge3 O9 de type tetragermanate et etude structurale comparee de germanates en anneaux REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1536-1540 AUT Goreaud M, RaveauÿB CELL a=12.190 b=12.190 c=10.140 à=90.0 á=90.0 ç=120.0 V=1304.9 Z=6 SGR P -3 c 1 (165) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP90 ANX AB2C3X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Rb 1 1.000 12g 0.0015 0.3353 0.43 Ti 1 4.000 2b 0. 0. 0. Ti 2 4.000 4d 1/3 2/3 0.4733 Ge 1 4.000 6f 0. 0.179 3/4 Ge 2 4.000 12g 0.1481 0.4802 0.7235 O 1 -2.000 6f 0. 0.4562 3/4 O 2 -2.000 12g 0.0692 0.1518 0.8822 O 3 -2.000 12g 0.1134 0.3233 0.6725 O 4 -2.000 12g 0.2468 0.5161 0.8637 O 5 -2.000 12g 0.1881 0.5731 0.5823 WYCK g6 f2 d b ITF Rb 1 B=1.17 ITF Ti 1 B=1.5 ITF Ti 2 B=0.1 ITF Ge 1 B=1.91 ITF Ge 2 B=0.21 ITF O 1 B=2.5 ITF O 2 B=1.94 ITF O 3 B=0.63 ITF O 4 B=2.65 ITF O 5 B=2.89 RVAL 0.081 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 93 DATE Recorded Jan 1, 1980; updated Apr 17, 1991 NAME Dodecamolybdophosphoric acid hexahydrate FORM H3 (P Mo12 O40) (H2 O)6 = H15 Mo12 O46 P TITL Dodecamolybdophosphoric acid circa 30-hydrate REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1545-1547 AUT Clark C J, HallÿD CELL a=23.255 b=23.255 c=23.255 à=90.0 á=90.0 ç=90.0 V=12576.2 Z=8 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF592 ANX AB12X46 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 6.000 96g 0.01681 0.01681 0.12956 P 1 5.000 8a 1/8 1/8 1/8 O 1 -2.000 96g 0.1738 0.1738 -0.0024 O 2 -2.000 96g 0.0617 0.0617 0.2691 O 3 -2.000 96g 0.2843 0.2843 0.118 O 4 -2.000 32e 0.1622 0.1622 0.1622 OH2 5 -2.000 48f 1/8 1/8 0.875 H 1 1.000 192i120 Atoms not located in Unit Cell WYCK g4 f e a ITF P 1 B=0.9 ITF O 1 B=1.4 ITF O 2 B=1.7 ITF O 3 B=2.5 ITF O 4 B=1. ITF O 5 B=7.2 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Mo 1 0.0009 0.0009 0.0006 -0.0011 -0.0001 -0.0001 RVAL 0.099 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 94 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME SULFAMIC ACID FORM N H3 S O3 = H3 N O3 S TITL Refinement of sulphamic acid REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1563-1564 AUT Cameron A F, DuncansonÿFÿD CELL a=8.115 b=8.066 c=9.248 à=90.0 á=90.0 ç=90.0 V=605.3 D=2.14 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP64 ANX AXY3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- S 1 6.000 8c 0.16665 0.09389 0.17077 N 1 -3.000 8c 0.04096 0.24085 0.08066 O 1 -2.000 8c 0.05922-0.04773 0.17735 O 2 -2.000 8c 0.30448 0.07669 0.07448 O 3 -2.000 8c 0.20034 0.1742 0.30607 H 1 1.000 8c 0.0947 0.3556 0.0651 H 2 1.000 8c -0.0725 0.2443 0.1303 H 3 1.000 8c 0.0126 0.1978 -0.0202 WYCK c5 ITF H 1 U=0.057 ITF H 2 U=0.088 ITF H 3 U=0.06 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) S 1 0.0175 0.0145 0.0144 0.0009 0.0005 0.0005 N 1 0.0198 0.0175 0.0173 0.0025 -0.0016 0.0016 O 1 0.0315 0.0174 0.0278 -0.0066 -0.0008 0.0036 O 2 0.0229 0.0272 0.0272 0.0070 0.0075 0.0020 O 3 0.0281 0.0290 0.0155 0.0019 -0.0043 0.0038 RVAL 0.027 COL ICSD Collection Code 95 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME DECASODIUM DIHYDROGEN 42-OXODODECATUNGSTATE 20-HYDRATE FORM Na10 (H2 W12 O42) (H2 O)20 = H42 Na10 O62 W12 TITL Sodium paradodecatungstate 20-hydrate REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1565-1567 AUT Evans H T, RollinsÿOÿW CELL a=12.195 b=12.637 c=10.558 à=108.1 á=98.7 ç=111.6 V=1371.2 D=4.13 Z=1 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP126 ANX A5B6X31 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- W 1 6.000 2i 0.2828 0.0355 0.2158 W 2 6.000 2i 0.0071 0.1893 -0.0939 W 3 6.000 2i 0.0555 0.1042 0.2955 W 4 6.000 2i 0.0812 0.4015 0.2712 W 5 6.000 2i 0.3012 0.3278 0.1898 W 6 6.000 2i 0.1983 -0.1742 -0.1512 O 1 -2.000 2i 0.005 -0.063 0.261 O 2 -2.000 2i 0.181 -0.122 0.2 O 3 -2.000 2i 0.224 0.111 0.357 O 4 -2.000 2i 0.056 0.319 -0.129 O 5 -2.000 2i 0.039 0.15 0.462 O 6 -2.000 2i 0.426 0.062 0.308 O 7 -2.000 2i 0.099 0.008 0.104 O 8 -2.000 2i 0.147 0.194 0. O 9 -2.000 2i 0.092 -0.067 -0.187 O 10 -2.000 2i 0.047 -0.236 -0.065 O 11 -2.000 2i 0.148 0.253 0.274 O 12 -2.000 2i 0.28 -0.032 0.02 O 13 -2.000 2i 0.326 0.186 0.176 O 14 -2.000 2i 0.204 0.418 0.178 O 15 -2.000 2i 0.054 -0.301 -0.316 O 16 -2.000 2i 0.392 0.374 0.084 O 17 -2.000 2i 0.288 -0.108 -0.244 O 18 -2.000 2i 0.025 0.497 0.22 O 19 -2.000 2i 0.175 0.491 0.442 O 20 -2.000 2i 0.26 -0.273 -0.119 O 21 -2.000 2i 0.399 0.428 0.359 OH2 22 -2.000 2i 0.2 0.649 0.126 OH2 23 -2.000 2i 0.5 0.833 0.136 OH2 24 -2.000 2i 0.385 0.688 0.357 OH2 25 -2.000 2i 0.135 0.736 0.454 OH2 26 -2.000 2i 0.377 0.996 0.543 OH2 27 -2.000 2i 0.387 0.562 0.989 OH2 28 -2.000 2i 0.226 0.127 0.687 OH2 29 -2.000 2i 0.403 0.685 0.702 OH2 30 -2.000 2i 0.379 0.304 0.607 OH2 31 -2.000 2i 0.184 0.423 0.662 Na 1 1.000 2i 0.1535 0.9323 0.4693 Na 2 1.000 2i 0.3518 0.7994 0.5671 Na 3 1.000 2i 0.3717 0.4809 0.5838 Na 4 1.000 2i 0.3011 0.1159 0.9017 Na 5 1.000 2i 0.1972 0.5252 0.8922 H 1 1.000 2i 42 Atoms not located in Unit Cell WYCK i42 ITF W 1 U=0.098(1) ITF W 2 U=0.096(1) ITF W 3 U=0.097(1) ITF W 4 U=0.108(1) ITF W 5 U=0.104(1) ITF W 6 U=0.104(1) ITF O 1 U=0.14(2) ITF O 2 U=0.13(2) ITF O 3 U=0.14(2) ITF O 4 U=0.16(2) ITF O 5 U=0.13(2) ITF O 6 U=0.13(2) ITF O 7 U=0.13(2) ITF O 8 U=0.11(2) ITF O 9 U=0.10(2) ITF O 10 U=0.09(2) ITF O 11 U=0.12(2) ITF O 12 U=0.12(2) ITF O 13 U=0.11(2) ITF O 14 U=0.12(2) ITF O 15 U=0.12(2) ITF O 16 U=0.15(2) ITF O 17 U=0.13(2) ITF O 18 U=0.14(2) ITF O 19 U=0.16(2) ITF O 20 U=0.15(2) ITF O 21 U=0.14(2) ITF O 22 U=0.17(2) ITF O 23 U=0.25(2) ITF O 24 U=0.19(2) ITF O 25 U=0.16(2) ITF O 26 U=0.19(2) ITF O 27 U=0.20(2) ITF O 28 U=0.18(2) ITF O 29 U=0.16(2) ITF O 30 U=0.18(2) ITF O 31 U=0.18(2) ITF Na 1 U=0.19(1) ITF Na 2 U=0.18(1) ITF Na 3 U=0.18(1) ITF Na 4 U=0.19(1) ITF Na 5 U=0.17(1) RVAL 0.066 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 96 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME NIOBIUM(IV) OXIDE FORM Nb O2 = Nb O2 TITL A neutron diffraction study of niobium dioxide REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1579-1580 AUT Cheetham A K, RaoÿCÿNÿR CELL a=13.696 b=13.696 c=5.981 à=90.0 á=90.0 ç=90.0 V=1121.9 Z=32 SGR I 41/a Z (88) - tetragonal CLAS 4/m (Hermann-Mauguin) - C4h (Schoenflies) PRS tI96 ANX AX2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Nb 1 4.000 16f 0.116 0.123 0.488 Nb 2 4.000 16f 0.133 0.124 0.031 O 1 -2.000 16f 0.987 0.133 -0.005 O 2 -2.000 16f 0.976 0.126 0.485 O 3 -2.000 16f 0.274 0.119 0.987 O 4 -2.000 16f 0.265 0.126 0.509 WYCK f6 ITF Nb 1 B=0.55 ITF Nb 2 B=0.55 ITF O 1 B=0.35 ITF O 2 B=0.35 ITF O 3 B=0.35 ITF O 4 B=0.35 RVAL 0.115 COL ICSD Collection Code 98 DATE Recorded Jan 1, 1980; updated Jul 29, 1985 NAME IRON URANIUM TRISULFIDE FORM Fe U S3 = Fe S3 U TITL Structure cristalline de Fe U S3 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 1593-1595 AUT Noel H, PadiouÿJ CELL a=3.795 b=11.626 c=8.717 à=90.0 á=90.0 ç=90.0 V=384.6 D=6.68 Z=4 SGR C m c m (63) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oC20 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Fe 1 2.000 4a 0. 0. 0. U 1 4.000 4c 0. 0.2445 1/4 S 1 -2.000 4c 0. 0.9173 1/4 S 2 -2.000 8f 0. 0.6417 0.0571 WYCK f c2 a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Fe 1 0.0341 0.0023 0.0033 0.0000 0.0000 0.0000 U 1 0.0221 0.0010 0.0022 0.0000 0.0000 0.0000 S 1 0.0343 0.0011 0.0022 0.0000 0.0000 0.0000 S 2 0.0220 0.0013 0.0025 0.0000 0.0000 -0.0002 RVAL 0.049 COL ICSD Collection Code 99 DATE Recorded Jan 1, 1980; updated May 27, 1987 NAME Sodium tetraselenogermanate 14-hydrate FORM Na4 Ge Se4 (H2 O)14 = H28 Ge Na4 O14 Se4 TITL Darstellung und Struktur von Na4 Ge Se4 (H2 O)14 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 421 (1976) 97-104 AUT Krebs B, JacobsenÿHÿJ CELL a=12.862 b=11.205 c=8.141 à=90.0 á=107.4 ç=90.0 V=1119.6 D=2.15 Z=2 SGR C 1 2 1 (5) - monoclinic CLAS 2 (Hermann-Mauguin) - C2 (Schoenflies) PRS mC102 ANX AB4X4Y14 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ge 1 4.000 2a 0. 0. 0. Se 1 -2.000 4c 0.149 0.1221 0.134 Se 2 -2.000 4c 0.4532 0.3794 0.203 OH2 1 -2.000 4c 0.4737 0.0792 0.1914 OH2 2 -2.000 4c 0.1702 0.4309 0.0882 OH2 3 -2.000 4c 0.2222 -0.2808 0.1442 OH2 4 -2.000 4c 0.36 -0.4327 0.4489 OH2 5 -2.000 4c 0.001 0.2979 0.3009 OH2 6 -2.000 4c 0.3522 -0.0124 0.4135 OH2 7 -2.000 4c 0.1811 -0.2329 0.4795 Na 1 1.000 4c 0.147 0.2782 0.5812 Na 2 1.000 4c 0.1666 -0.4268 0.3205 H 1 1.000 4c 0.414 0.035 0.139 H 2 1.000 4c 0.443 0.166 0.176 H 3 1.000 4c 0.147 0.365 0.096 H 4 1.000 4c 0.239 0.421 0.138 H 5 1.000 4c 0.173 -0.217 0.123 H 6 1.000 4c 0.252 -0.294 0.074 H 7 1.000 4c 0.392 -0.442 0.571 H 8 1.000 4c 0.408 -0.44 0.39 H 9 1.000 4c 0.04 0.36 0.278 H 10 1.000 4c 0.002 0.248 0.199 H 11 1.000 4c 0.283 0.012 0.333 H 12 1.000 4c 0.413 0.011 0.373 H 13 1.000 4c 0.127 -0.194 0.473 H 14 1.000 4c 0.2 -0.28 0.55 WYCK c11 a ITF H 1 B=4. ITF H 2 B=4. ITF H 3 B=4. ITF H 4 B=4. ITF H 5 B=4. ITF H 6 B=4. ITF H 7 B=4. ITF H 8 B=4. ITF H 9 B=4. ITF H 10 B=4. ITF H 11 B=4. ITF H 12 B=4. ITF H 13 B=4. ITF H 14 B=4. ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ge 1 1.3900 1.8600 1.4100 0.0000 0.7300 0.0000 Se 1 1.8100 2.7600 2.0600 -0.6600 0.6100 -0.3100 Se 2 2.4700 2.4100 1.9100 0.0600 1.5300 0.4200 O 1 1.9900 3.3700 2.8700 0.6100 0.9900 0.4900 O 2 3.2500 2.2100 3.8400 0.3300 2.2900 -0.0300 O 3 2.7100 3.7200 2.5500 0.6100 1.2600 0.2800 O 4 2.2300 2.6100 1.6200 0.6600 1.0700 -0.1000 O 5 3.3700 4.2200 4.0100 0.1700 2.7100 -0.9100 O 6 3.0700 2.6600 2.1500 0.6600 1.1100 -0.0700 O 7 2.5900 3.8200 2.5500 1.3800 1.0300 0.5200 Na 1 1.9900 2.6100 3.2500 0.3300 0.9500 0.4900 Na 2 1.8700 2.9600 1.9900 -0.2800 0.8000 0.0700 RVAL 0.053 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 101 DATE Recorded Jan 1, 1980; updated Feb 27, 1987 NAME Rubidium tris(thiocyanato)mercurate FORM Rb Hg (S C N)3 = C3 Hg N3 Rb S3 TITL Kristallstrukturen der Trithiocyanomercurate Rb Hg(S C N)3 und Cs Hg (S C N)3 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 421 (1976) 24-36 AUT Thiele G, MesserÿD CELL a=11.407 b=4.167 c=11.103 à=90.0 á=115.2 ç=90.0 V=477.5 D=3.17 Z=2 SGR P 1 21/m 1 (11) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP22 ANX ABC3X3Y3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Hg 1 2.000 2e 0.14511 1/4 0.72212 Rb 1 1.000 2e 0.40441 1/4 0.27922 S 1 -2.000 2e 0.12047 1/4 0.27922 S 2 -2.000 2e 0.67756 1/4 0.19894 S 3 -2.000 2e 0.06713 1/4 0.89165 C 1 4.000 2e 0.27491 1/4 0.52726 C 2 4.000 2e 0.63829 1/4 0.03227 C 3 4.000 2e 0.9102 1/4 0.79855 N 1 -3.000 2e 0.38674 1/4 0.55162 N 2 -3.000 2e 0.61328 1/4 0.92573 N 3 -3.000 2e 0.80044 1/4 0.74506 WYCK e11 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Hg 1 0.0068 0.0041 0.0775 0.0065 0.0000 0.0000 Rb 1 0.0081 0.0042 0.0576 0.0075 0.0000 0.0000 S 1 0.0054 0.0012 0.0741 0.0047 0.0000 0.0000 S 2 0.0056 0.0027 0.0551 0.0055 0.0000 0.0000 S 3 0.0072 0.0040 0.2087 0.0066 0.0000 0.0000 C 1 0.0093 0.0040 0.0744 0.0022 0.0000 0.0000 C 2 0.0067 0.0057 0.0489 0.0087 0.0000 0.0000 C 3 0.0067 0.0050 0.0628 0.0095 0.0000 0.0000 N 1 0.0079 0.0044 0.1044 0.0066 0.0000 0.0000 N 2 0.0155 0.0032 0.0726 0.0040 0.0000 0.0000 N 3 0.0111 0.0071 0.1009 0.0105 0.0000 0.0000 RVAL 0.062 COL ICSD Collection Code 102 DATE Recorded Jan 1, 1980; updated May 13, 1985 NAME CAESIUM TRIS(THIOCYANATO)MERCURATE FORM Cs Hg (S C N)3 = C3 Cs Hg N3 S3 TITL Kristallstrukturen der Trithiocyanomercurate Rb Hg(ScN)3 und Cs Hg (S C N)3 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 421 (1976) 24-36 AUT Thiele G, MesserÿD CELL a=9.543 b=10.899 c=19.965 à=90.0 á=108.4 ç=90.0 V=1970.4 D=3.38 Z=8 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP88 ANX ABC3X3Y3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Hg 1 2.000 4e 0.97842 0.23488 0.08995 Hg 2 2.000 4e 0.41552 0.26933 0.13363 Cs 1 1.000 4e 0.47081 0.22029 0.42683 Cs 2 1.000 4e 0.91546 0.25923 0.33038 S 1 -2.000 4e 0.18714 0.0926 0.16015 S 2 -2.000 4e 0.20215 0.34601 0.02781 S 3 -2.000 4e 0.52309 0.08916 0.09185 S 4 -2.000 4e 0.49893 0.37244 0.24705 S 5 -2.000 4e 0.82307 0.37547 0.48575 S 6 -2.000 4e 0.93535 0.41777 0.15156 C 1 4.000 4e 0.1967 0.1465 0.2383 C 2 4.000 4e 0.1928 0.4978 0.0464 C 3 4.000 4e 0.6944 0.1087 0.1465 C 4 4.000 4e 0.5544 0.0171 0.2805 C 5 4.000 4e 0.1866 0.4876 0.4765 C 6 4.000 4e 0.7518 0.4238 0.1116 N 1 -3.000 4e 0.1999 0.1855 0.2936 N 2 -3.000 4e 0.8242 0.0954 0.4477 N 3 -3.000 4e 0.8185 0.1136 0.1835 N 4 -3.000 4e 0.5843 0.114 0.2957 N 5 -3.000 4e 0.1994 0.3943 0.4507 N 6 -3.000 4e 0.6207 0.4227 0.0877 WYCK e22 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Hg 1 0.0090 0.0006 0.0006 0.0074 -0.0009 0.0026 Hg 2 0.0095 0.0007 0.0017 0.0073 -0.0009 0.0027 Cs 1 0.0086 -0.0012 0.0023 0.0097 -0.0009 0.0023 Cs 2 0.0113 -0.0002 0.0022 0.0091 -0.0007 0.0025 S 1 0.0072 0.0012 0.0013 0.0071 0.0001 0.0022 S 2 0.0072 0.0009 0.0015 0.0048 -0.0000 0.0024 S 3 0.0081 0.0008 0.0010 0.0059 -0.0008 0.0021 S 4 0.0153 -0.0006 0.0009 0.0069 -0.0000 0.0020 S 5 0.0090 0.0008 0.0009 0.0068 0.0001 0.0016 S 6 0.0093 -0.0005 0.0013 0.0078 -0.0010 0.0028 C 1 0.0080 0.0032 0.0003 0.0123 0.0000 0.0011 C 2 0.0091 -0.0009 0.0004 0.0023 0.0002 0.0017 C 3 0.0085 0.0015 0.0014 0.0072 0.0009 0.0022 C 4 0.0087 -0.0008 0.0001 0.0062 0.0011 0.0022 C 5 0.0088 0.0002 0.0014 0.0035 0.0001 0.0023 C 6 0.0137 -0.0003 0.0026 0.0080 -0.0004 0.0022 N 1 0.0131 -0.0020 0.0004 0.0201 -0.0014 0.0015 N 2 0.0142 -0.0005 0.0004 0.0067 -0.0006 0.0026 N 3 0.0099 0.0018 0.0003 0.0118 -0.0023 0.0028 N 4 0.0125 -0.0021 0.0021 0.0133 0.0017 0.0033 N 5 0.0137 -0.0030 0.0034 0.0059 -0.0009 0.0052 N 6 0.0103 0.0011 0.0023 0.0170 0.0006 0.0036 RVAL 0.056 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 103 DATE Recorded Jan 1, 1980 NAME Diamminecopper hexahydroxostannate FORM Cu (N H3)2 Sn (O H)6 = H12 Cu N2 O6 Sn TITL Darstellung und Kristallstruktur eines Hydroxostannates: Kupferdiammin-hexahydroxostannat (N H3)2 Sn(O H)6 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 421 (1976) 61-70 AUT Dubler E, HessÿR, OswaldÿHÿR CELL a=5.643 b=6.621 c=4.885 à=91.8 á=93.6 ç=107.7 V=173.3 D=2.97 Z=1 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP22 ANX ABX2Y6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sn 1 4.000 1a 0. 0. 0. Cu 1 2.000 1c 0. 1/2 0. OH1 1 -2.000 2i 0.1076 0.279 0.7943 OH1 2 -2.000 2i 0.1601 0.8452 0.7273 OH1 3 -2.000 2i 0.327 0.1114 0.2391 N 1 -3.000 2i 0.3129 0.56 0.2464 H 1 1.000 2i 0.02 1/4 0.632 H 2 1.000 2i 0.68 0.13 0.221 H 3 1.000 2i 0.295 0.055 0.4 H 4 1.000 2i 0.565 0.355 0.857 H 5 1.000 2i 0.71 0.39 0.589 H 6 1.000 2i 0.675 0.575 0.732 WYCK i4 c a ITF H 1 U=0.044 ITF H 2 U=0.044 ITF H 3 U=0.044 ITF H 4 U=0.044 ITF H 5 U=0.044 ITF H 6 U=0.044 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Sn 1 0.0114 0.0115 0.0105 0.0036 0.0001 -0.0009 Cu 1 0.0146 0.0128 0.0130 0.0053 -0.0019 -0.0027 O 1 0.0200 0.0130 0.0122 0.0044 0.0018 0.0017 O 2 0.0161 0.0231 0.0131 0.0088 -0.0000 -0.0049 O 3 0.0130 0.0218 0.0156 0.0046 -0.0026 -0.0015 N 1 0.0197 0.0203 0.0211 0.0054 -0.0041 -0.0047 RVAL 0.023 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 104 DATE Recorded Jan 1, 1980; updated Nov 20, 1987 NAME Octasodium heptaoxodigallate FORM Na8 Ga2 O7 = Ga2 Na8 O7 TITL Ein neues Oxogallat mit Inselstruktur: Na8 Ga2 O7 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 1-16 AUT Fink D, HoppeÿR CELL a=8.650 b=10.985 c=10.043 à=90.0 á=107.6 ç=90.0 V=909.6 D=3.25 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP68 ANX A2B8X7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ga 1 3.000 4e 0.09169 0.20197 0.7734 Ga 2 3.000 4e 0.6913 0.21456 0.65407 O 1 -2.000 4e 0.1037 0.794 0.7825 O 2 -2.000 4e 0.4511 0.8464 0.89 O 3 -2.000 4e 0.6724 0.1168 0.7982 O 4 -2.000 4e 0.2432 0.3246 0.8144 O 5 -2.000 4e 0.1061 0.1094 0.9304 O 6 -2.000 4e 0.3293 0.6186 0.0023 O 7 -2.000 4e 0.8923 0.6105 0.8772 Na 1 1.000 4e 0.8923 0.2401 0.9672 Na 2 1.000 4e 0.7471 0.4453 0.7882 Na 3 1.000 4e 0.9154 0.9606 0.8571 Na 4 1.000 4e 0.4314 0.4689 0.8556 Na 5 1.000 4e 0.7147 0.7507 0.9298 Na 6 1.000 4e 0.4988 0.2327 0.8707 Na 7 1.000 4e 0.6584 0.0041 0.9808 Na 8 1.000 4e 0.1198 0.4746 0.9236 WYCK e17 ITF Ga 1 B=0.61 ITF Ga 2 B=0.64 ITF O 1 B=1.2 ITF O 2 B=1.1 ITF O 3 B=1.1 ITF O 4 B=1. ITF O 5 B=1.2 ITF O 6 B=1.1 ITF O 7 B=1. ITF Na 1 B=1.5 ITF Na 2 B=1.7 ITF Na 3 B=1.42 ITF Na 4 B=1.8 ITF Na 5 B=1.36 ITF Na 6 B=1.5 ITF Na 7 B=1.7 ITF Na 8 B=1.36 RVAL 0.077 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 105 DATE Recorded Jan 1, 1980 NAME TELLURIUM CHLORIDE (3/2) FORM Te3 Cl2 = Cl2 Te3 TITL Zur kenntnis der Subhalogenide des Tellurs REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 17-38 AUT Kniep R, MootzÿD, RabenauÿA CELL a=10.136 b=8.635 c=7.039 à=90.0 á=100.7 ç=90.0 V=605.3 D=4.90 Z=4 SGR P 1 21/n 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP20 ANX A3X2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 0.670 4e 0.0855 0.2526 0.0962 Te 2 0.670 4e 0.1731 0.147 0.4774 Te 3 0.670 4e 0.3509 0.3398 0.0543 Cl 1 -1.000 4e 0.016 0.4888 0.2581 Cl 2 -1.000 4e 0.1671 0.0117 -0.0528 WYCK e5 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Te 1 0.0147 0.0070 0.0221 -0.0011 0.0043 0.0008 Te 2 0.0209 0.0078 0.0227 0.0010 0.0056 0.0001 Te 3 0.0215 0.0075 0.0266 -0.0025 0.0089 -0.0002 Cl 1 0.0303 0.0146 0.0278 0.0069 0.0039 -0.0025 Cl 2 0.0220 0.0130 0.0304 -0.0011 0.0091 -0.0044 RVAL 0.096 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 106 DATE Recorded Jan 1, 1980 NAME TELLURIUM BROMIDE (2/1) FORM Te2 Br = Br Te2 TITL Zur kenntnis der Subhalogenide des Tellurs REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 17-38 AUT Kniep R, MootzÿD, RabenauÿA CELL a=14.921 b=12.843 c=4.005 à=90.0 á=90.0 ç=90.0 V=767.5 D=5.61 Z=8 SGR P n a m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP24 ANX A2X PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 0.500 4c 0.07484 0.23524 1/4 Te 2 0.500 4c 0.0889 0.07923 3/4 Te 3 0.500 4c 0.28234 0.04396 3/4 Te 4 0.500 4c 0.3212 0.19042 1/4 Br 1 -1.000 4c 0.05332 0.39704 3/4 Br 2 -1.000 4c 0.3446 0.36382 3/4 WYCK c6 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Te 1 0.0369 0.0178 0.0130 0.0028 0.0000 0.0000 Te 2 0.0396 0.0120 0.0110 -0.0022 0.0000 0.0000 Te 3 0.0397 0.0101 0.0091 0.0008 0.0000 0.0000 Te 4 0.0307 0.0151 0.0124 -0.0032 0.0000 0.0000 Br 1 0.0663 0.0152 0.0183 0.0016 0.0000 0.0000 Br 2 0.0602 0.0182 0.0153 -0.0022 0.0000 0.0000 RVAL 0.095 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 107 DATE Recorded Jan 1, 1980 NAME TELLURIUM IODIDE (2/1) FORM Te2 I = I Te2 TITL Zur kenntnis der Subhalogenide des Tellurs REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 17-38 AUT Kniep R, MootzÿD, RabenauÿA CELL a=15.295 b=13.694 c=4.123 à=90.0 á=90.0 ç=90.0 V=863.6 D=5.86 Z=8 SGR P n a m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP24 ANX A2X PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 0.500 4c 0.07407 0.23019 1/4 Te 2 0.500 4c 0.08824 0.08295 3/4 Te 3 0.500 4c 0.27694 0.05198 3/4 Te 4 0.500 4c 0.31668 0.18991 1/4 I 1 -1.000 4c 0.05226 0.39595 3/4 I 2 -1.000 4c 0.34422 0.36388 3/4 WYCK c6 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Te 1 0.0165 0.0291 0.0210 0.0036 0.0000 0.0000 Te 2 0.0202 0.0192 0.0132 -0.0007 0.0000 0.0000 Te 3 0.0231 0.0192 0.0124 0.0008 0.0000 0.0000 Te 4 0.0154 0.0255 0.0162 -0.0024 0.0000 0.0000 I 1 0.0364 0.0205 0.0153 0.0035 0.0000 0.0000 I 2 0.0382 0.0227 0.0150 -0.0024 0.0000 0.0000 RVAL 0.100 COL ICSD Collection Code 108 DATE Recorded Jan 1, 1980 NAME TELLURIUM IODIDE (1/1) - beta FORM Te I = I Te TITL Zur kenntnis der Subhalogenide des Tellurs REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 17-38 AUT Kniep R, MootzÿD, RabenauÿA CELL a=15.383 b=4.182 c=11.999 à=90.0 á=128.1 ç=90.0 V=607.5 D=5.57 Z=8 SGR C 1 2/m 1 (12) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC16 ANX AX PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 1.000 4i 0.30659 0. 0.18592 Te 2 1.000 4i 0.42917 1/2 0.16817 I 1 -1.000 4i 0.15374 1/2 0.18251 I 2 -1.000 4i 0.61073 1/2 0.44839 WYCK i4 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Te 1 0.0211 0.0195 0.0160 0.0000 0.0109 0.0000 Te 2 0.0223 0.0180 0.0254 0.0000 0.0179 0.0000 I 1 0.0250 0.0234 0.0345 0.0000 0.0226 0.0000 I 2 0.0234 0.0295 0.0253 0.0000 0.0138 0.0000 RVAL 0.054 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 109 DATE Recorded Jan 1, 1980 NAME TELLURIUM IODIDE (1/1) - alpha FORM Te I = I Te TITL Zur kenntnis der Subhalogenide des Tellurs REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 17-38 AUT Kniep R, MootzÿD, RabenauÿA CELL a=9.958 b=7.992 c=8.212 à=104.4 á=90.1 ç=102.9 V=616.0 D=5.31 Z=8 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP16 ANX AX PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Te 1 1.000 2i 0.19346 0.50486 0.50438 Te 2 1.000 2i 0.19005 0.23142 0.68554 Te 3 1.000 2i 0.28874 0.7728 0.81519 Te 4 1.000 2i 0.20012 0.50105 0.97882 I 1 -1.000 2i 0.06734 0.20027 0.18989 I 2 -1.000 2i 0.17132 0.80236 0.34297 I 3 -1.000 2i 0.5667 0.78853 0.81927 I 4 -1.000 2i 0.46158 0.21294 0.68258 WYCK i8 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Te 1 0.0144 0.0204 0.0201 0.0042 0.0031 0.0040 Te 2 0.0215 0.0144 0.0225 0.0032 0.0045 0.0026 Te 3 0.0197 0.0146 0.0227 0.0017 0.0019 0.0017 Te 4 0.0194 0.0205 0.0196 0.0044 0.0030 0.0035 I 1 0.0241 0.0193 0.0277 0.0027 0.0012 0.0020 I 2 0.0247 0.0182 0.0269 0.0036 0.0034 0.0055 I 3 0.0202 0.0283 0.0264 0.0041 0.0029 0.0057 I 4 0.0244 0.0320 0.0272 0.0118 0.0050 0.0065 RVAL 0.060 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 110 DATE Recorded Jan 1, 1980; updated Apr 9, 1985 NAME Bis(tetracarbonylmanganese) bis(bromotin pentacarbonylmanganese) FORM Mn2 (C O)8 (Sn (Br) Mn (C O)5)2 = C18 Br2 Mn4 O18 Sn2 TITL Molekuel- und Kristallstruktur von Mn2 (C O)8 (mue-Sn (Br) Mn (C O)5)2 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 47-53 AUT Preut H, HauptÿHÿJ CELL a=8.817 b=12.376 c=15.511 à=90.0 á=63.5 ç=90.0 V=1515.2 Z=2 SGR P 1 21/n 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP88 ANX AB9XY2Z9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sn 1 4.000 4e 0.06179 0.33289 0.47841 Br 1 -1.000 4e -0.18829 0.21366 0.49863 Mn 1 -1.500 4e -0.05007 0.48685 0.60825 Mn 2 -1.500 4e 0.31054 0.19248 0.43175 C 1 2.000 4e 0.47525 0.09076 0.40407 O 1 -2.000 4e 0.5788 0.02761 0.38774 C 2 2.000 4e 0.15199 0.10785 0.52776 O 2 -2.000 4e 0.0531 0.05617 0.58778 C 3 2.000 4e 0.36183 0.26041 0.52336 O 3 -2.000 4e 0.3905 0.30067 0.57874 C 4 2.000 4e 0.45553 0.28469 0.3367 O 4 -2.000 4e 0.54548 0.33885 0.27654 C 5 2.000 4e 0.2414 0.13577 0.34294 O 5 -2.000 4e 0.20411 0.10043 0.28857 C 6 2.000 4e -0.26927 0.45688 0.62878 O 6 -2.000 4e -0.40516 0.43924 0.64713 C 7 2.000 4e -0.06507 0.3723 0.68389 O 7 -2.000 4e -0.08198 0.3022 0.73558 C 8 2.000 4e 0.17095 0.51816 0.58535 O 8 -2.000 4e 0.30232 0.5385 0.57708 C 9 2.000 4e -0.12753 0.58339 0.70607 O 9 -2.000 4e -0.17919 0.64045 0.77001 WYCK e22 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Sn 1 0.0100 0.0041 0.0034 0.0003 -0.0023 -0.0002 Br 1 0.0135 0.0058 0.0081 -0.0013 -0.0044 -0.0010 Mn 1 0.0093 0.0041 0.0027 -0.0000 -0.0002 -0.0000 Mn 2 0.0113 0.0048 0.0036 0.0014 -0.0021 -0.0002 C 1 0.0179 0.0076 0.0052 0.0039 -0.0025 -0.0003 O 1 0.0270 0.0126 0.0095 0.0113 -0.0049 -0.0010 C 2 0.0187 0.0055 0.0057 0.0007 -0.0056 -0.0002 O 2 0.0278 0.0076 0.0067 -0.0038 -0.0037 0.0022 C 3 0.0103 0.0067 0.0052 0.0003 -0.0023 0.0011 O 3 0.0182 0.0104 0.0063 -0.0012 -0.0061 -0.0007 C 4 0.0135 0.0078 0.0054 0.0019 -0.0022 -0.0005 O 4 0.0225 0.0109 0.0069 -0.0026 0.0008 0.0019 C 5 0.0153 0.0061 0.0046 0.0016 -0.0015 0.0001 O 5 0.0224 0.0104 0.0052 -0.0012 -0.0046 -0.0015 C 6 0.0113 0.0050 0.0038 0.0003 -0.0021 -0.0006 O 6 0.0110 0.0108 0.0078 -0.0014 -0.0032 -0.0019 C 7 0.0138 0.0071 0.0045 0.0010 -0.0035 0.0002 O 7 0.0302 0.0090 0.0071 0.0010 -0.0069 0.0031 C 8 0.0135 0.0061 0.0044 0.0001 -0.0035 0.0003 O 8 0.0152 0.0112 0.0092 -0.0023 -0.0077 0.0013 C 9 0.0162 0.0057 0.0039 -0.0015 -0.0034 0.0003 O 9 0.0288 0.0077 0.0042 -0.0011 -0.0036 -0.0019 RVAL 0.027 COL ICSD Collection Code 111 DATE Recorded Jan 1, 1980 NAME CAESIUM OXIDE (7/1) FORM Cs7 O = Cs7 O TITL Metallreichstes Caesiumoxid - Cs7 O REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 208-218 AUT Simon A CELL a=16.244 b=16.244 c=9.145 à=90.0 á=90.0 ç=120.0 V=2089.8 Z=3 SGR P -6 m 2 (187) - hexagonal CLAS -6m2 (Hermann-Mauguin) - D3h (Schoenflies) PRS hP24 ANX NO7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cs 1 0.000 6n 0.81357-0.81357 0.21992 Cs 2 0.000 2i 2/3 1/3 0.20321 Cs 3 0.000 3j 0.55085-0.55085 0. Cs 4 0.000 3k 0.44928-0.44928 1/2 Cs 5 0.000 3j 0.21582-0.21582 0. Cs 6 0.000 3k 0.11229-0.11229 1/2 Cs 7 0.000 1a 0. 0. 0. O 1 0.000 3j 0.74805-0.74805 0. WYCK n k2 j3 i a ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Cs 1 7.6200 7.6200 9.1300 4.8500 -1.9800 0.0000 Cs 2 4.7800 4.7800 2.3400 0.0000 0.0000 0.0000 Cs 3 4.2100 4.2100 7.7300 2.8100 0.0000 0.0000 Cs 4 5.4900 5.4900 5.0500 1.8200 0.0000 0.0000 Cs 5 5.7200 5.7200 5.0400 1.2800 0.0000 0.0000 Cs 6 5.0700 5.0700 6.5700 2.3400 0.0000 0.0000 Cs 7 5.7400 5.7400 5.2100 0.0000 0.0000 0.0000 O 1 4.8400 4.8400 4.7000 3.1700 0.0000 0.0000 REM B UNIT CELL DIMENSIONS EVALUATED AT 123 K REM TEM 98 RVAL 0.038 COL ICSD Collection Code 112 DATE Recorded Jan 1, 1980 NAME CAESIUM OXIDE (7/1) FORM Cs7 O = Cs7 O TITL Metallreichstes Caesiumoxid - Cs7 O REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 208-218 AUT Simon A CELL a=16.393 b=16.393 c=9.193 à=90.0 á=90.0 ç=120.0 V=2139.5 Z=3 SGR P -6 m 2 (187) - hexagonal CLAS -6m2 (Hermann-Mauguin) - D3h (Schoenflies) PRS hP24 ANX NO7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cs 1 0.000 6n 0.81241-0.81241 0.21832 Cs 2 0.000 2i 2/3 1/3 0.20144 Cs 3 0.000 3j 0.5521 -0.5521 0. Cs 4 0.000 3k 0.4493 -0.4493 1/2 Cs 5 0.000 3j 0.21604-0.21604 0. Cs 6 0.000 3k 0.11176-0.11176 1/2 Cs 7 0.000 1a 0. 0. 0. O 1 0.000 3j 0.74634-0.74634 0. WYCK n k2 j3 i a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Cs 1 17.4200 17.4200 22.3200 10.6800 -4.8400 0.0000 Cs 2 10.1800 10.1800 6.5100 0.0000 0.0000 0.0000 Cs 3 9.6800 9.6800 20.0700 6.2800 0.0000 0.0000 Cs 4 14.5300 14.5300 12.5700 4.9400 0.0000 0.0000 Cs 5 13.9200 13.9200 13.6600 3.9500 0.0000 0.0000 Cs 6 12.7900 12.7900 17.2600 6.8100 0.0000 0.0000 Cs 7 13.2200 13.2200 13.3100 0.0000 0.0000 0.0000 O 1 7.7400 7.7400 9.3900 3.6600 0.0000 0.0000 REM B UNIT CELL DIMENSIONS EVALUATED AT 273 K REM TEM 253 RVAL 0.046 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 113 DATE Recorded Jan 1, 1980 NAME MAGNESIUM PHOSPHIDE (1/4) FORM Mg P4 = Mg P4 TITL Magnesiumpolyphosphid Mg P4 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 219-225 AUT Schnering H G von, MengeÿG CELL a=5.144 b=5.085 c=7.526 à=90.0 á=98.7 ç=90.0 V=194.6 Z=2 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP10 ANX NO4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mg 1 0.000 2a 0. 0. 0. P 1 0.000 4e 0.7481 0.2928 0.7461 P 2 0.000 4e 0.6036 0.8904 0.4013 WYCK e2 a ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Mg 1 1.0700 0.5200 0.9200 0.3600 0.2300 0.0400 P 1 0.6900 0.3800 0.7000 0.0700 0.1600 -0.1000 P 2 0.5900 0.3300 0.5700 -0.1000 0.1100 0.0500 RVAL 0.046 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 114 DATE Recorded Jan 1, 1980 NAME GADOLINIUM PHOSPHIDE (1/5) FORM Gd P5 = Gd P5 TITL Gadoliniumpentaphosphid Gd P5 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 226-230 AUT Menge G, SchneringÿHÿGÿvon CELL a=4.928 b=9.446 c=5.370 à=90.0 á=102.6 ç=90.0 V=244.0 Z=2 SGR P 1 21/m 1 (11) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP12 ANX NO5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Gd 1 0.000 2e 0.0096 1/4 0.351 P 1 0.000 4f 0.3824 0.5912 0.0435 P 2 0.000 4f 0.2868 0.5308 0.4029 P 3 0.000 2e 0.2805 1/4 0.8989 WYCK f2 e2 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Gd 1 1.3700 0.7000 0.7900 0.0000 0.4300 0.0000 P 1 1.3600 0.6400 0.8300 0.0900 0.4200 -0.0700 P 2 1.4600 0.9000 0.9600 -0.0600 0.6600 0.0100 P 3 1.3800 0.8100 0.9900 0.0000 0.5200 0.0000 RVAL 0.039 COL ICSD Collection Code 115 DATE Recorded Jan 1, 1980; updated May 17, 1988 NAME Barium copper oxide chloride (3/2/4/2) FORM Ba3 Cu2 O4 Cl2 = Ba3 Cl2 Cu2 O4 TITL Zur Kenntnis von Ba3 Cu2 O4 Cl2 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 231-236 AUT Kipka R, Mueller-BuschbaumÿH CELL a=6.553 b=6.000 c=10.563 à=90.0 á=90.0 ç=90.0 V=415.3 D=5.35 Z=2 SGR P m m a (51) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP22 ANX A2B3X2Y4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2f 1/4 1/2 0.445 Ba 2 2.000 2e 1/4 0. 0.211 Ba 3 2.000 2f 3/4 1/2 0.204 Cu 1 2.000 2c 0. 0. 1/2 Cu 2 2.000 2e 3/4 0. 0.33 Cl 1 -1.000 2e 3/4 0. 0.087 Cl 2 -1.000 2f 1/4 1/2 0.115 O 1 -2.000 8e 0.969 0.22 0.362 WYCK f3 e4 c ITF Ba 1 B=0.56 ITF Ba 2 B=0.63 ITF Ba 3 B=0.7 ITF Cu 1 B=0.38 ITF Cu 2 B=0.43 ITF Cl 1 B=1.37 ITF Cl 2 B=1.3 ITF O 1 B=0.25 RVAL 0.086 COL ICSD Collection Code 116 DATE Recorded Jan 1, 1980 NAME CAESIUM TRANS-BROMOCHLOROTETRAFLUOROOSMATE(IV) FORM Cs2 (Os Br Cl F4) = Br Cl Cs2 F4 Os TITL Kristallstruktur von trans-Cs2 (Os Br Cl F4) REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 261-265 AUT Keller H J, HomborgÿH CELL a=7.175 b=7.175 c=8.606 à=90.0 á=90.0 ç=90.0 V=443.0 Z=2 SGR I 4/m m m (139) - tetragonal CLAS 4/mmm (Hermann-Mauguin) - D4h (Schoenflies) PRS tI18 ANX AB2XYZ4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cs 1 1.000 4d 0. 1/2 1/4 Os 1 4.000 2a 0. 0. 0. Br 1 -1.000 4e 0. 0. 0.2898 0.5 Cl 1 -1.000 4e 0. 0. 0.7178 0.5 F 1 -1.000 8h 0.1908 0.1908 0. WYCK h e2 d a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Cs 1 0.0163 0.0163 0.0141 0.0000 0.0000 0.0000 Os 1 0.0082 0.0082 0.0068 0.0000 0.0000 0.0000 Br 1 0.0192 0.0192 0.0159 0.0000 0.0000 0.0000 Cl 1 0.0077 0.0077 0.0018 0.0000 0.0000 0.0000 F 1 0.0284 0.0284 0.0108 -0.0179 0.0000 0.0000 RVAL 0.039 COL ICSD Collection Code 117 DATE Recorded Jan 1, 1980 NAME HEXAAMMINECOBALT(III) TETRACHLOROSTANNATE(II) CHLORIDE FORM (Co (N H3)6) (Sn Cl4) Cl = H18 Cl5 Co N6 Sn TITL Darstellung und Kristallstruktur von Hexamminkobalt (III)- tetrachloro-stannat (II)-chlorid (Co (N H3)6)(Sn Cl4) Cl REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 97-103 AUT Haupt H J, HuberÿF, PreutÿH CELL a=8.821 b=22.197 c=7.178 à=90.0 á=91.4 ç=90.0 V=1405.0 Z=4 SGR P 1 21/a 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP124 ANX ABX5Y6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sn 1 2.000 4e 0.20886 0.14206 0.35636 Co 1 3.000 4e 0.19775 0.38173 0.83537 Cl 1 -1.000 4e 0.49374 0.06908 0.3245 Cl 2 -1.000 4e 0.13749 0.07059 0.09479 Cl 3 -1.000 4e 0.14242 0.06409 0.58712 Cl 4 -1.000 4e 0.42258 0.31894 0.34153 Cl 5 -1.000 4e 0.28714 0.2042 0.80833 NH3 1 -3.000 4e 0.99567 0.42042 0.83981 NH3 2 -3.000 4e 0.3988 0.3431 0.83102 NH3 3 -3.000 4e 0.26471 0.44088 0.65241 NH3 4 -3.000 4e 0.1253 0.32803 0.635 NH3 5 -3.000 4e 0.13017 0.32145 0.0176 NH3 6 -3.000 4e 0.2688 0.43416 0.04062 H 1 1.000 4e 72 Atoms not located in Unit Cell WYCK e13 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Sn 1 0.0078 0.0014 0.0164 -0.0001 0.0002 -0.0005 Co 1 0.0049 0.0008 0.0088 -0.0001 0.0003 0.0001 Cl 1 0.0069 0.0018 0.0127 0.0000 0.0003 -0.0001 Cl 2 0.0091 0.0016 0.0125 0.0008 -0.0022 -0.0007 Cl 3 0.0093 0.0017 0.0131 0.0000 0.0020 -0.0005 Cl 4 0.0105 0.0028 0.0176 -0.0021 0.0000 0.0010 Cl 5 0.0085 0.0011 0.0351 0.0005 0.0001 -0.0003 N 1 0.0065 0.0012 0.0166 0.0004 0.0002 0.0003 N 2 0.0061 0.0013 0.0155 0.0002 -0.0001 -0.0003 N 3 0.0096 0.0013 0.0127 -0.0004 0.0009 0.0010 N 4 0.0094 0.0014 0.0141 0.0000 -0.0005 -0.0007 N 5 0.0098 0.0014 0.0122 -0.0003 0.0009 0.0009 N 6 0.0085 0.0015 0.0126 -0.0006 0.0005 -0.0008 RVAL 0.039 COL ICSD Collection Code 118 DATE Recorded Jan 1, 1980; updated Jul 19, 1985 NAME Antimony(V) tetrachloride isocyanate FORM Sb Cl4 N C O = C Cl4 N O Sb TITL Kristallstruktur von Antimontetrachloridcyanurat (Sb Cl4 N C O)3 REF Zeitschrift fuer Anorganische und Allgemeine Chemie ZAACA 422 (1976) 141-148 AUT Mueller U CELL a=11.670 b=11.670 c=9.950 à=90.0 á=90.0 ç=120.0 V=1173.5 Z=6 SGR P 63/m (176) - hexagonal CLAS 6/m (Hermann-Mauguin) - C6h (Schoenflies) PRS hP48 ANX ABXYZ4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sb 1 5.000 6h 0.31844 0.36195 1/4 Cl 1 -1.000 6h 0.1845 0.138 1/4 Cl 2 -1.000 6h 0.5277 0.3913 1/4 Cl 3 -1.000 12i 0.3119 0.3761 0.0185 N 1 -3.000 6h 0.372 0.574 1/4 C 1 4.000 6h 0.24 0.537 1/4 O 1 -2.000 6h 0.164 0.414 1/4 WYCK i h6 ITF N 1 B=3.3 ITF C 1 B=3. ITF O 1 B=3.3 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Sb 1 2.2500 2.0900 4.9000 1.0900 0.0000 0.0000 Cl 1 3.8000 2.3000 12.3000 0.8000 0.0000 0.0000 Cl 2 2.9000 4.6000 8.0000 2.3000 0.0000 0.0000 Cl 3 5.0000 7.2000 4.6000 3.2000 -0.4000 -0.9000 RVAL 0.036 COL ICSD Collection Code 119 DATE Recorded Jan 1, 1980; updated May 13, 1985 NAME Diammonium diamminecopper bromide FORM ((N H4)2 (Cu (N H3)2) Br4)0.25 = H3.5 Br Cu.25 N TITL Diammonium diamminecopper(II) bromide, Br4 Cu H14 N4 REF Crystal Structure Communications CSCMC 5 (1976) 57-60 AUT Clayton W, MeyersÿE CELL a=4.070 b=4.070 c=4.070 à=90.0 á=90.0 ç=90.0 V=67.4 Z=1 SGR P m -3 (200) - cubic CLAS m-3 (Hermann-Mauguin) - Th (Schoenflies) PRS cP6 ANX AX4Y4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Br 1 -1.000 1a 0. 0. 0. Cu 1 2.000 3c 0. 1/2 1/2 0.028 Cu 2 2.000 3c 1/2 0. 1/2 0.028 Cu 3 2.000 3c 1/2 1/2 0. 0.028 N 1 -3.000 1b 1/2 1/2 1/2 H 1 1.000 8i 0.339 0.339 0.339 0.4376 WYCK c3 b a RVAL 0.023 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 120 DATE Recorded Jan 1, 1980; updated Mar 26, 1985 NAME Ammonium diamminecopper chloride (.3333/.3333/1) FORM (N H4 Cu (N H3)2 Cl3)0.3333 = H3.333 Cl.9999 Cu.3333 N.9999 TITL Ammonium diamminecopper(II) chloride, Cl3 Cu H10 N3 REF Crystal Structure Communications CSCMC 5 (1976) 63-65 AUT Clayton W, MeyersÿE CELL a=3.901 b=3.901 c=3.901 à=90.0 á=90.0 ç=90.0 V=59.4 Z=1 SGR P m -3 (200) - cubic CLAS m-3 (Hermann-Mauguin) - Th (Schoenflies) PRS cP6 ANX AX3Y3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cl 1 -1.000 1a 0. 0. 0. Cu 1 2.000 3c 0. 1/2 1/2 0.111 N 1 -3.000 1b 1/2 1/2 1/2 H 1 1.000 8i 0.366 0.366 0.366 0.4167 WYCK c b a RVAL 0.037 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 121 DATE Recorded Jan 1, 1980; updated May 13, 1985 NAME Diammonium diamminecopper chloride FORM ((N H4)2 Cu (N H3)2 Cl4)0.25 = H3.5 Cl Cu.25 N TITL Diammonium diamminecopper(II) chloride, Cl4 Cu H14 N4 REF Crystal Structure Communications CSCMC 5 (1976) 61-62 AUT Clayton W, MeyersÿE CELL a=3.910 b=3.910 c=3.910 à=90.0 á=90.0 ç=90.0 V=59.8 Z=1 SGR P m -3 (200) - cubic CLAS m-3 (Hermann-Mauguin) - Th (Schoenflies) PRS cP6 ANX AX4Y4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cl 1 -1.000 1a 0. 0. 0. Cu 1 2.000 3c 0. 1/2 1/2 0.083 N 1 -3.000 1b 1/2 1/2 1/2 H 1 1.000 8i 0.34 0.34 0.34 0.4375 WYCK c b a RVAL 0.054 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 122 DATE Recorded Jan 1, 1980; updated Aug 1, 1989 NAME Potassium pentachloroaquaindate FORM K2 (In Cl5 (H2 O)) = H2 Cl5 In K2 O TITL Potassium pentachloroindate monohydrate, K2 (In Cl5, H2 O) REF Crystal Structure Communications CSCMC 5 (1976) 293-296 AUT Wignacourt J P, MairesseÿG, BarbierÿP CELL a=13.905 b=9.952 c=7.185 à=90.0 á=90.0 ç=90.0 V=994.3 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP44 ANX AB2XY5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- In 1 3.000 4c 0.11301 1/4 0.81282 Cl 1 -1.000 4c 0.21698 1/4 1.09029 Cl 2 -1.000 4c 0.25518 1/4 0.60589 Cl 3 -1.000 4c 0.00191 1/4 0.54183 Cl 4 -1.000 8d 0.10483 0.00049 0.81624 OH2 1 -2.000 4c -0.01314 1/4 1.00309 K 1 1.000 8d 0.3525 0.00032 0.85743 H 1 1.000 8d 8 Atoms not located in Unit Cell WYCK d2 c5 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) In 1 0.0020 0.0027 0.0089 0.0000 0.0004 0.0000 Cl 1 0.0049 0.0170 0.0103 0.0000 -0.0018 0.0000 Cl 2 0.0029 0.0076 0.0123 0.0000 0.0020 0.0000 Cl 3 0.0037 0.0122 0.0177 0.0000 -0.0031 0.0000 Cl 4 0.0076 0.0029 0.0302 0.0002 0.0071 0.0016 O 1 0.0042 0.0049 0.0248 0.0000 0.0051 0.0000 K 1 0.0052 0.0095 0.0216 0.0001 -0.0017 0.0031 RVAL 0.071 COL ICSD Collection Code 123 DATE Recorded Aug 7, 1986; updated Nov 20, 1990 NAME TRIS(NITRATO)TETRAAQUAPRASEODYMIUM DIHYDRATE FORM Pr (N O3)3 (H2 O)4 (H2 O)2 = H12 N3 O15 Pr TITL Tris(nitrato)tetraaquopraseodymium(III) dihydrate, Pr (N O3)3 (H2 O)4 (H2 O)2 REF Crystal Structure Communications CSCMC 5 (1976) 349-352 AUT Fuller C, JacobsonÿRÿA CELL a=9.234 b=11.770 c=6.778 à=91.2 á=110.7 ç=69.5 V=640.8 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP62 ANX AB3X15 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pr 1 3.000 2i 0.0987 0.2251 0.1972 N 1 5.000 2i 0.3279 0.3234 0.0814 N 2 5.000 2i -0.2256 0.3133 -0.1765 N 3 5.000 2i 0.03326-0.0018 0.0768 O 1 -2.000 2i 0.1896 0.3284 -0.056 O 2 -2.000 2i 0.3652 0.2728 0.2628 O 3 -2.000 2i 0.419 0.3646 0.0406 O 4 -2.000 2i -0.1496 0.2035 -0.1018 O 5 -2.000 2i -0.1567 0.3848 -0.0884 O 6 -2.000 2i -0.3564 0.3478 -0.328 O 7 -2.000 2i 0.194 0.0692 -0.0532 O 8 -2.000 2i 0.3768 0.023 0.2633 O 9 -2.000 2i 0.4196 -0.0913 0.0229 O 10 -2.000 2i -0.104 0.2795 0.372 O 11 -2.000 2i 0.0573 0.4328 0.3029 O 12 -2.000 2i 0.0538 0.0404 0.2841 O 13 -2.000 2i 0.2698 0.1761 0.5814 O 14 -2.000 2i -0.2792 0.1387 0.4079 O 15 -2.000 2i 0.298 0.4852 0.6223 H 1 1.000 2i 24 Atoms not located in Unit Cell WYCK i19 RVAL 0.052 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 124 DATE Recorded Jan 1, 1980 NAME COPPER(I) THIOCYANATE FORM Cu S C N = C Cu N S TITL Crystal structure of copper(I) thiocyanate and its relation to the crystal structure of copper(II) diammine dithiocyanate complex REF Inorganica Chimica Acta ICHAA 17 (1976) 161-165 AUT Kabesova M, Dunaj JurcoÿM, SeratorÿM, GazoÿJ CELL a=10.994 b=7.224 c=6.662 à=90.0 á=90.0 ç=90.0 V=529.1 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP32 ANX ABXY PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cu 1 1.000 8c 0.18428 0.1564 0.13598 S 1 -2.000 8c 0.78357 0.3839 0.17407 N 1 -3.000 8c 0.01656 0.2321 0.1176 C 1 4.000 8c 0.92453 0.29429 0.13919 WYCK c4 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Cu 1 1.1100 1.9700 2.2900 0.1600 0.0000 -0.0600 S 1 1.0200 1.0600 1.2100 0.1400 0.1000 -0.0700 N 1 1.0100 2.9000 2.0500 0.3300 0.0700 -0.1300 C 1 1.4200 1.5400 1.3600 0.0800 -0.1600 -0.0100 RVAL 0.052 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 126 DATE Recorded Jan 1, 1980; updated Mar 26, 1985 NAME Dipotassium ditantalum trioxide fluoride FORM K2 Ta2 O3 F6 = F6 K2 O3 Ta2 TITL Struktura soli marinyaka REF Zhurnal Strukturnoi Khimii (Issue-No. from 1981) ZSTKA 17 (1976) 129-134 AUT Rogachev D L, KuznetsovaÿVÿG, BogdanovaÿA, DikarevaÿD, Porai- KoshitsÿMÿA CELL a=10.220 b=5.570 c=14.520 à=90.0 á=90.0 ç=90.0 V=826.6 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP52 ANX A2B2X3Y6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ta 1 5.000 4c 0.066 1/4 0.15 Ta 2 5.000 4c 0.282 1/4 0.508 K 1 1.000 4c 0.44 1/4 0.1 K 2 1.000 4c 0.24 1/4 0.8 F 1 -1.000 4c 0.24 1/4 0.21 F 2 -1.000 8d 0.02 0.02 0.24 F 3 -1.000 8d 0.17 0.01 0.45 F 4 -1.000 4c 0.15 1/4 0.6 O 1 -2.000 4c 0.4 1/4 0.43 O 2 -2.000 8d 0.13 0. 0.07 WYCK d3 c7 ITF Ta 1 B=1.58 ITF Ta 2 B=1.61 ITF K 1 B=2.3 ITF K 2 B=4.2 ITF F 1 B=2. ITF F 2 B=1.4 ITF F 3 B=1.3 ITF F 4 B=1.1 ITF O 1 B=2.3 ITF O 2 B=4. RVAL 0.085 COL ICSD Collection Code 127 DATE Recorded Jan 1, 1980 NAME AMMONIUM TRIERBIUM DECAFLUORIDE FORM (N H4) Er3 F10 = H4 Er3 F10 N TITL Kristallicheskaya struktura N H4 Er3 F10 - chetyrekhsloinyikationnyi karkas "Flyuoritovogo" tipa REF Zhurnal Strukturnoi Khimii (Issue-No. from 1981) ZSTKA 17 (1976) 147-152 AUT Podberezskaya N V, BajdinaÿI, BorisovÿS, BelovÿN CELL a=8.100 b=8.100 c=13.340 à=90.0 á=90.0 ç=120.0 V=758.0 Z=4 SGR P 63 m c (186) - hexagonal CLAS 6mm (Hermann-Mauguin) - C6v (Schoenflies) PRS hP72 ANX A3XY10 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Er 1 3.000 6c 0.5057 0.4943 -0.0057 Er 2 3.000 6c 0.3494 0.1747 0.237 F 1 -1.000 6c 0.116 0.232 0.201 F 2 -1.000 6c 0.216 0.432 0.042 F 3 -1.000 6c 0.514 0.486 0.178 F 4 -1.000 12d 0.336 0.327 0.365 F 5 -1.000 2b 2/3 1/3 -0.036 F 6 -1.000 2b 2/3 1/3 0.311 F 7 -1.000 6c 0.368 0.184 0.067 NH4 1 -3.000 2a 0. 0. 0.015 NH4 2 -3.000 2b 1/3 2/3 0.247 H 1 1.000 12d 16 Atoms not located in Unit Cell WYCK d c6 b3 a ITF Er 1 B=0.023 ITF Er 2 B=0.13 ITF F 1 B=0.46 ITF F 2 B=0.65 ITF F 3 B=1.07 ITF F 4 B=0.96 ITF F 5 B=2.76 ITF F 6 B=1.19 ITF F 7 B=0.165 ITF N 1 B=5.5 ITF N 2 B=4.8 RVAL 0.118 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 128 DATE Recorded Jan 1, 1980 NAME Samarium sulfate octahydrate FORM Sm2 (S O4)3 (H2 O)8 = H16 O20 S3 Sm2 TITL Utochnenie kristallicheskoi struktury Sm2 (S O4)3 (H2 O)8 REF Zhurnal Strukturnoi Khimii (Issue-No. from 1981) ZSTKA 17 (1976) 186-188 AUT Podberezskaya N V, BorisovÿS CELL a=13.430 b=6.720 c=18.130 à=90.0 á=102.8 ç=90.0 V=1595.6 Z=4 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC164 ANX A2B3X20 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sm 1 3.000 8f 0.1676 0.0237 0.3921 S 1 6.000 8f 0.283 0.5311 0.4108 S 2 6.000 4e 0. 0.3223 1/4 O 1 -2.000 8f 0.199 -0.321 0.397 O 2 -2.000 8f 0.243 0.329 0.419 O 3 -2.000 8f 0.337 -0.535 0.351 O 4 -2.000 8f 0.146 -0.079 0.519 O 5 -2.000 8f 0.084 0.196 0.287 O 6 -2.000 8f 0.038 0.448 0.199 OH2 7 -2.000 8f 0.016 -0.166 0.36 OH2 8 -2.000 8f 0.037 0.223 0.436 OH2 9 -2.000 8f 0.346 -0.022 0.455 OH2 10 -2.000 8f 0.259 -0.01 0.296 H 1 1.000 8f 64 Atoms not located in Unit Cell WYCK f12 e ITF Sm 1 B=0.11 ITF S 1 B=0.38 ITF S 2 B=0.31 ITF O 1 B=0.9 ITF O 2 B=1.88 ITF O 3 B=1.48 ITF O 4 B=0.64 ITF O 5 B=1.44 ITF O 6 B=1.5 ITF O 7 B=1.88 ITF O 8 B=1.59 ITF O 9 B=1.16 ITF O 10 B=2.36 RVAL 0.124 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 129 DATE Recorded Jan 1, 1980; updated Nov 5, 1987 NAME Dierbium tristrontium borate FORM Er2 Sr3 (B O3)4 = B4 Er2 O12 Sr3 TITL Kristallicheskaya struktura dboinogo ortoborata erbyia istrontsiya Er2 Sr3 (B O3)4 REF Zhurnal Strukturnoi Khimii (Issue-No. from 1981) ZSTKA 17 (1976) 188-191 AUT Abdullaev G, MamedovÿC CELL a=8.570 b=15.800 c=7.220 à=90.0 á=90.0 ç=90.0 V=977.6 Z=4 SGR P c 21 n (33) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oP84 ANX A2B3C4X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Er 1 3.000 4a 0.0352 0.5541 0.1862 Er 2 3.000 4a 0.1671 0.3942 0.4663 Sr 1 2.000 4a 0.1542 0.1771 0.1961 Sr 2 2.000 4a 0.1793 0.7302 0.4822 Sr 3 2.000 4a 0.1621 0.9321 0.1913 O 1 -2.000 4a 0.049 0.418 0.079 O 2 -2.000 4a 0.203 0.857 0.915 O 3 -2.000 4a 0.003 0.299 0.257 O 4 -2.000 4a 0.063 0.721 0.115 O 5 -2.000 4a 0.198 0.266 0.882 O 6 -2.000 4a 0.007 0.333 0.694 O 7 -2.000 4a 0.013 0.052 0.154 O 8 -2.000 4a 0.225 0.498 0.735 O 9 -2.000 4a 0.183 0.649 0.752 O 10 -2.000 4a 0.053 0.988 0.529 O 11 -2.000 4a 0.089 0.132 0.598 O 12 -2.000 4a 0.235 0.057 0.902 B 1 3.000 4a 0.05 0.857 0.864 B 2 3.000 4a 0.049 0.278 0.838 B 3 3.000 4a 0.141 0.567 0.798 B 4 3.000 4a 0.145 0.058 0.528 WYCK a21 ITF Er 1 B=0.6 ITF Er 2 B=1.2 ITF Sr 1 B=2. ITF Sr 2 B=0.6 ITF Sr 3 B=0.5 ITF O 1 B=1.6 ITF O 2 B=1.6 ITF O 3 B=1.1 ITF O 4 B=0.8 ITF O 5 B=2.5 ITF O 6 B=0.6 ITF O 7 B=1.8 ITF O 8 B=0.5 ITF O 9 B=1.2 ITF O 10 B=0.8 ITF O 11 B=1.7 ITF O 12 B=0.9 ITF B 1 B=0.5 ITF B 2 B=0.4 ITF B 3 B=0.8 ITF B 4 B=1. RVAL 0.140 COL ICSD Collection Code 130 DATE Recorded Jan 1, 1980 NAME PENTACADMIUM TRIS(PHOSPHATE) CHLORIDE FORM Cd5 (P O4)3 Cl = Cd5 Cl O12 P3 TITL Kristallicheskaya struktura Cd-khlorapatita Cd5 (P O4)3 Cl REF Zhurnal Strukturnoi Khimii (Issue-No. from 1981) ZSTKA 17 (1976) 375-378 AUT Ivanov A, SimonovÿMÿA, BelovÿN CELL a=9.625 b=9.625 c=6.504 à=90.0 á=90.0 ç=120.0 V=521.8 Z=2 SGR P 63/m (176) - hexagonal CLAS 6/m (Hermann-Mauguin) - C6h (Schoenflies) PRS hP42 ANX A3B5XY12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cd 1 2.000 6h 0.2537 -0.0141 1/4 Cd 2 2.000 4f 1/3 2/3 -0.0044 P 1 5.000 6h 0.3762 0.4035 1/4 O 1 -2.000 6h 0.5016 0.3462 1/4 O 2 -2.000 6h 0.4589 0.5882 1/4 O 3 -2.000 12i 0.261 0.3438 0.0631 Cl 1 -1.000 2a 0. 0. 1/4 WYCK i h4 f a ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Cd 1 1.3500 0.7300 0.5200 0.3800 0.0000 0.0000 Cd 2 0.6200 0.6200 0.3100 -0.0300 0.0000 0.0000 P 1 0.3100 0.2900 0.2900 0.3100 0.0000 0.0000 O 1 0.5000 1.6700 0.9000 0.9400 0.0000 0.0000 O 2 0.4900 0.1700 1.9300 0.1900 0.0000 0.0000 O 3 0.7300 1.8400 0.3000 0.6300 -0.2900 -0.3900 Cl 1 3.3700 3.3700 13.3000 1.6800 0.0000 0.0000 RVAL 0.075 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 131 DATE Recorded Jan 1, 1980; updated Mar 21, 1985 NAME Calcium borate hydroxide * FORM Ca2 (B8 O13 (O H)2) = H2 B8 Ca2 O15 TITL Utochnennaya kristallicheskaya struktura karkasnogo Ca-borata Ca2 (B8 O13 (O H)2) REF Zhurnal Strukturnoi Khimii (Issue-No. from 1981) ZSTKA 17 (1976) 489-495 AUT Jamnova N, SimonovÿMÿA, BelovÿN CELL a=6.441 b=9.354 c=10.011 à=63.2 á=89.4 ç=99.3 V=528.8 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP54 ANX A2B8X15 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ca 1 2.000 2i 0.01371 0.17624 0.27835 Ca 2 2.000 2i 0.32658 0.18403 0.83077 B 1 3.000 2i 0.2456 0.9393 0.2204 B 2 3.000 2i 0.2654 0.532 0.1553 B 3 3.000 2i 0.0813 0.4038 0.8754 B 4 3.000 2i 0.4426 0.8428 0.8103 B 5 3.000 2i 0.2872 0.7374 0.4791 B 6 3.000 2i 0.4205 0.6085 0.7404 B 7 3.000 2i 0.228 0.8277 0.0257 B 8 3.000 2i 0.0685 0.1939 0.578 H 1 1.000 2i 0.292 0.136 0.501 H 2 1.000 2i 0.308 0.371 0.515 O 1 -2.000 2i 0.3623 0.4027 0.2187 O 2 -2.000 2i 0.0249 0.9157 0.2697 O 3 -2.000 2i 0.1758 0.097 0.5211 O 4 -2.000 2i 0.9987 0.7595 0.0475 O 5 -2.000 2i 0.3011 0.9096 0.8622 O 6 -2.000 2i 0.34 0.724 0.7786 O 7 -2.000 2i 0.2875 0.4461 0.8254 O 8 -2.000 2i 0.2779 0.9524 0.0717 O 9 -2.000 2i 0.3504 0.6925 0.1044 O 10 -2.000 2i 0.0493 0.4836 0.1509 O 11 -2.000 2i 0.2184 0.3229 0.5862 O 12 -2.000 2i 0.4284 0.6645 0.5781 O 13 -2.000 2i 0.0926 0.7459 0.5285 O 14 -2.000 2i 0.3454 0.1008 0.2143 O 15 -2.000 2i 0.3542 0.81 0.3284 WYCK i25 ITF H 1 B=1.96 ITF H 2 B=3.97 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ca 1 0.8200 0.7400 0.8300 0.2500 -0.0800 -0.3600 Ca 2 0.8500 0.6000 0.7900 0.1500 -0.1200 -0.3200 B 1 0.5500 0.8100 0.6600 0.1100 0.0100 -0.3300 B 2 0.6600 0.6600 0.8600 0.1500 -0.0500 -0.3200 B 3 0.6400 0.7300 0.9100 0.1100 -0.1100 -0.3600 B 4 0.6600 0.8000 0.8100 0.2400 -0.1400 -0.4400 B 5 0.6900 0.9200 0.7100 0.2600 -0.0900 -0.2900 B 6 0.3900 0.5800 0.8100 0.1200 -0.0800 -0.3200 B 7 0.5600 0.5800 0.8700 0.1200 -0.0500 -0.3400 B 8 0.5800 0.8800 0.7100 0.1300 -0.0400 -0.4200 O 1 0.5300 0.6400 1.1600 0.1900 -0.2200 -0.3200 O 2 0.5300 0.9900 0.6100 0.1900 0.0300 -0.2100 O 3 0.6500 1.1600 1.1000 0.2100 0.0600 -0.6300 O 4 0.5900 0.6200 1.6000 0.1000 -0.0300 -0.2800 O 5 0.8200 0.7900 0.7100 0.3300 -0.0200 -0.4100 O 6 0.5900 0.9200 1.4500 0.2400 -0.2100 -0.8100 O 7 0.4900 0.6600 1.2500 0.0300 0.1000 -0.3800 O 8 0.8300 0.6300 0.7100 0.0800 0.0800 -0.3700 O 9 0.6100 0.5600 1.1300 0.1900 -0.2100 -0.3500 O 10 0.5500 0.6700 1.4700 0.1800 -0.1500 -0.4000 O 11 0.9200 1.0900 1.1100 -0.1000 -0.0200 -0.4900 O 12 0.7400 1.5300 0.7300 0.5300 -0.1300 -0.4300 O 13 0.6200 1.3600 0.6700 0.3400 -0.0800 -0.4000 O 14 0.6500 1.0300 1.3600 0.0800 -0.0200 -0.8100 O 15 0.7800 1.1600 0.6200 0.4700 -0.0200 -0.2400 RVAL 0.030 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 132 DATE Recorded Jan 1, 1980 NAME POTASSIUM HEXAFLUOROSTANNATE HYDRATE FORM K2 Sn F6 (H2 O) = H2 F6 K2 O Sn TITL Kristallicheskaya struktura monohidrata heksaflorstannatakaliya K2 Sn F6 (H2 O) REF Zhurnal Strukturnoi Khimii (Issue-No. from 1981) ZSTKA 17 (1976) 505-509 AUT Bajdina I, BakakinÿVÿV, BorisovÿS, PodberezskayaÿNÿV CELL a=11.650 b=13.680 c=17.570 à=90.0 á=90.0 ç=90.0 V=2800.2 Z=16 SGR F d d d Z (70) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oF192 ANX AB2XY6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sn 1 4.000 16f 1/8 0.9069 1/8 K 1 1.000 16g 1/8 1/8 0.0037 K 2 1.000 16e 0.313 5/8 1/8 F 1 -1.000 32h 0.108 0.914 0.015 F 2 -1.000 32h 0.016 0.014 0.137 F 3 -1.000 32h 0.25 0.812 0.113 OH2 1 -2.000 16g 1/8 5/8 0.226 H 1 1.000 32h 32 Atoms not located in Unit Cell WYCK h3 g2 f e ITF Sn 1 B=1.37 ITF K 1 B=2.5 ITF K 2 B=2.3 ITF F 1 B=3.9 ITF F 2 B=3.2 ITF F 3 B=2.6 ITF O 1 B=3.9 RVAL 0.123 COL ICSD Collection Code 133 DATE Recorded Jan 1, 1980 NAME CALCIUM DIHYDROGENPHOSPHATE HYDRATE FORM Ca (H2 P O4)2 (H2 O) = H6 Ca O9 P2 TITL Hydrogen bonding in Ca(H2 P O4)2 (H2 O) as determined by neutron diffraction REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 9-12 AUT Schroeder L W, PrinceÿE, DickensÿB CELL a=5.626 b=11.889 c=6.473 à=98.6 á=118.2 ç=83.3 V=376.8 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP36 ANX AB2X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ca 1 2.000 2i 0.7333 0.1028 0.7728 P 1 5.000 2i 0.7458 0.0975 0.2769 P 2 5.000 2i 0.3486 0.3726 0.6129 O 1 -2.000 2i 0.5814 0.0332 0.3406 O 2 -2.000 2i 0.9166 0.0338 0.173 O 3 -2.000 2i 0.9212 0.1722 0.5149 O 4 -2.000 2i 0.5646 0.1809 0.0863 O 5 -2.000 2i 0.3803 0.2455 0.6029 O 6 -2.000 2i 0.1903 0.413 0.759 O 7 -2.000 2i 0.6349 0.4213 0.7571 O 8 -2.000 2i 0.199 0.4188 0.3759 O 9 -2.000 2i 0.0625 0.2525 -0.0031 H 1 1.000 2i 0.1023 0.1955 0.5408 H 2 1.000 2i 0.3814 0.2051 0.0657 H 3 1.000 2i 0.0702 0.4817 0.714 H 4 1.000 2i 0.6745 0.4874 0.7047 H 5 1.000 2i 0.0855 0.3021 0.139 H 6 1.000 2i 0.0285 0.3064 0.8878 WYCK i12 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ca 1 0.0114 0.0157 0.0130 -0.0023 0.0051 0.0018 P 1 0.0108 0.0140 0.0130 -0.0003 0.0060 0.0025 P 2 0.0159 0.0116 0.0193 -0.0004 0.0073 0.0042 O 1 0.0166 0.0203 0.0181 -0.0073 0.0090 0.0006 O 2 0.0162 0.0214 0.0184 0.0027 0.0113 0.0036 O 3 0.0180 0.0242 0.0191 -0.0099 0.0104 -0.0048 O 4 0.0177 0.0286 0.0245 0.0064 0.0124 0.0130 O 5 0.0178 0.0128 0.0260 -0.0010 0.0083 0.0044 O 6 0.0401 0.0267 0.0346 0.0105 0.0264 0.0101 O 7 0.0228 0.0292 0.0354 -0.0104 -0.0003 0.0140 O 8 0.0212 0.0185 0.0226 0.0008 0.0008 0.0007 O 9 0.0200 0.0205 0.0218 -0.0030 0.0083 0.0004 H 1 0.0230 0.0300 0.0320 -0.0080 0.0100 0.0060 H 2 0.0220 0.0340 0.0380 0.0080 0.0130 0.0100 H 3 0.0580 0.0350 0.0570 0.0120 0.0400 0.0110 H 4 0.0330 0.0320 0.0460 -0.0100 0.0120 0.0070 H 5 0.0450 0.0420 0.0360 -0.0030 0.0190 -0.0060 H 6 0.0600 0.0370 0.0420 -0.0040 0.0150 0.0120 REM NDS (neutron diffraction from a single crystal) RVAL 0.055 COL ICSD Collection Code 137 DATE Recorded Jan 1, 1980; updated Apr 5, 1984 NAME GALLIUM MOLYBDENUM (40.4:7.4) FORM Mo7.396 Ga40.392 = Ga40.392 Mo7.396 TITL Mo8 Ga41 another example of ten-coordination of the transition element REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 117-120 AUT Yvon K CELL a=14.040 b=14.040 c=15.050 à=90.0 á=90.0 ç=120.0 V=2569.2 Z=3 SGR R -3 H (148) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hR143 ANX N2O11 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ga 1 0.000 3a 0. 0. 0. 0.990(1) Ga 2 0.000 3b 0. 0. 1/2 0.990(1) Ga 3 0.000 9d 1/2 0. 1/2 Ga 4 0.000 18f 0.1071 0.2378 0.0039 0.971(1) Ga 5 0.000 18f 0.1148 0.1254 0.1636 0.971(1) Ga 6 0.000 18f 0.3068 0.3182 0.2673 0.990(1) Ga 7 0.000 18f 0.0023 0.1859 0.2852 0.990(1) Ga 8 0.000 18f 0.1667 0.1507 0.3904 0.990(1) Ga 9 0.000 18f 0.1829 0.3136 0.4934 0.990(1) Mo 1 0.000 6c 0. 0. 0.3018 0.932(1) Mo 2 0.000 18f 0.2903 0.3057 0.0975 0.922(1) WYCK f7 d c b a ITF Ga 1 B=1.1(1) ITF Ga 2 B=2.4(1) ITF Ga 3 B=1.2(1) ITF Ga 4 B=1.1(1) ITF Ga 5 B=1.2(1) ITF Ga 6 B=1.3(1) ITF Ga 7 B=1.1(1) ITF Ga 8 B=1.4(1) ITF Ga 9 B=1.4(1) ITF Mo 1 B=0.7(1) ITF Mo 2 B=0.4(1) RVAL 0.090 COL ICSD Collection Code 140 DATE Recorded Jan 1, 1980; updated Apr 15, 1987 NAME Barium thiosulfate hydrate FORM Ba S2 O3 (H2 O) = H2 Ba O4 S2 TITL A neutron diffraction study of barium thiosulphate monohydrate, Ba S2 O3 (H2 O) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 135-139 AUT Manojlovic-Muir L CELL a=20.070 b=7.190 c=7.370 à=90.0 á=90.0 ç=90.0 V=1063.5 Z=8 SGR P b c n (60) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP72 ANX ABXY4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 8d 0.16419 0.2208 0.0499 S 1 6.000 8d 0.15904 0.728 0.0432 S 2 -2.000 8d 0.08356 0.6086 0.1708 O 1 -2.000 8d 0.19969 0.8337 0.176 O 2 -2.000 8d 0.13494 0.8592 -0.0954 O 3 -2.000 8d 0.20192 0.5864 -0.0423 OH2 4 -2.000 8d 0.0264 0.1619 0.0749 H 1 1.000 8d -0.00003 0.2512 0.0101 0.666 H 2 1.000 8d 0.01066 0.0439 0.0214 0.666 H 3 1.000 8d 0.00649 0.1658 0.1988 0.666 WYCK d7 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ba 1 0.0008 0.0042 0.0053 0.0000 0.0002 -0.0001 S 1 0.0007 0.0031 0.0031 -0.0001 0.0002 0.0000 S 2 0.0007 0.0065 0.0070 -0.0004 0.0004 0.0017 O 1 0.0012 0.0082 0.0054 -0.0011 -0.0003 -0.0013 O 2 0.0013 0.0064 0.0058 0.0000 -0.0002 0.0017 O 3 0.0009 0.0055 0.0101 0.0002 0.0009 -0.0017 O 4 0.0009 0.0099 0.0109 -0.0002 -0.0003 0.0009 H 1 0.0022 0.0174 0.0200 0.0010 -0.0008 0.0044 H 2 0.0017 0.0186 0.0166 -0.0011 -0.0007 -0.0013 H 3 0.0020 0.0169 0.0138 0.0005 0.0010 0.0002 REM NDS (neutron diffraction from a single crystal) RVAL 0.034 COL ICSD Collection Code 143 DATE Recorded Jan 1, 1980 NAME LEAD THIOCYANATE FORM Pb (N C S)2 = C2 N2 Pb S2 TITL The crystal structure of lead(II) thiocyanate REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 172-176 AUT Mokuolu J A A, SpeakmanÿJÿC CELL a=9.661 b=6.544 c=8.253 à=90.0 á=92.4 ç=90.0 V=521.3 D=4.08 Z=4 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC28 ANX AB2X2Y2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Pb 1 2.000 4e 1/2 -0.38813 1/4 N 1 -3.000 8f 0.4426 0.27512 0.05293 C 1 4.000 8f 0.38176 0.13498 0.10249 S 1 -2.000 8f 0.29328-0.05766 0.1718 WYCK f3 e ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Pb 1 0.0194 0.0136 0.0173 0.0000 0.0004 0.0000 N 1 0.0191 0.0201 0.0201 -0.0046 0.0007 0.0046 C 1 0.0201 0.0121 0.0207 0.0005 -0.0023 0.0008 S 1 0.0181 0.0181 0.0464 0.0039 0.0074 0.0132 RVAL 0.047 COL ICSD Collection Code 146 DATE Recorded Jan 1, 1980; updated Oct 7, 1988 NAME Pentaantimony heptaoxide iodide - alpha FORM Sb5 O7 I = I O7 Sb5 TITL The Crystal Structure of Ferroelastic Antimony(III) Oxide Iodide Alpha Sb5 O7 I REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 234-237 AUT Kraemer V CELL a=6.772 b=12.726 c=13.392 à=90.0 á=120.1 ç=90.0 V=998.5 D=5.55 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP52 ANX A5XY7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sb 1 3.000 4e -0.0404 0.2379 0.4061 Sb 2 3.000 4e 0.3494 0.2447 0.2619 Sb 3 3.000 4e 0.6757 0.2581 0.5684 Sb 4 3.000 4e 0.3326 0.0504 0.5758 Sb 5 3.000 4e 0.3278 0.4477 0.5819 I 1 -1.000 4e 0.0305 -0.0048 0.246 O 1 -2.000 4e 0.6649 0.2514 0.4147 O 2 -2.000 4e 0.4736 0.12 0.0048 O 3 -2.000 4e 0.0258 0.1164 0.5074 O 4 -2.000 4e 0.5153 0.141 0.2213 O 5 -2.000 4e 0.0916 0.1661 0.0389 O 6 -2.000 4e 0.4076 0.1659 0.4989 O 7 -2.000 4e 0.4617 0.3654 0.2175 WYCK e13 ITF O 1 U=0.0111 ITF O 2 U=0.0169 ITF O 3 U=0.0163 ITF O 4 U=0.0241 ITF O 5 U=0.0237 ITF O 6 U=0.0238 ITF O 7 U=0.027 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Sb 1 0.0142 0.0132 0.0101 -0.0003 0.0058 0.0004 Sb 2 0.0107 0.0173 0.0132 0.0021 0.0047 0.0025 Sb 3 0.0120 0.0148 0.0080 -0.0007 0.0017 0.0010 Sb 4 0.0140 0.0080 0.0173 0.0002 0.0061 -0.0004 Sb 5 0.0166 0.0084 0.0138 0.0003 0.0064 0.0002 I 1 0.0279 0.0182 0.0285 0.0009 0.0125 -0.0011 RVAL 0.037 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 150 DATE Recorded Jan 1, 1980 NAME CALCIUM CARBONATE FORM Ca C O3 = C Ca O3 TITL Crystal structure of Ca C O3(II), a high-pressure metastable phase calcium carbonate REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 343-349 AUT Merrill L, BassettÿWÿA CELL a=6.334 b=4.948 c=8.033 à=90.0 á=107.9 ç=90.0 V=239.6 Z=4 SGR P 1 21/c 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP20 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ca 1 2.000 4e 0.234 0.738 0.217 C 1 4.000 4e 0.26 0.253 0.504 O 1 -2.000 4e 0.38 0.156 0.637 O 2 -2.000 4e 0.134 0.088 0.381 O 3 -2.000 4e 0.221 0.49 0.467 WYCK e5 ITF Ca 1 B=0.48 ITF C 1 B=0.93 ITF O 1 B=1.5 ITF O 2 B=2.13 ITF O 3 B=1.31 REM PRE 18 kbar RVAL 0.078 COL ICSD Collection Code 153 DATE Recorded Jan 1, 1980 NAME MOLYBDENUM FLUORIDE FORM Mo F6 = F6 Mo TITL Structures of fluorides. IX. The orthorhombic form of molybdenum hexafluoride REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 398-401 AUT Levy J H, TaylorÿJÿC, WilsonÿPÿW CELL a=9.559 b=8.668 c=5.015 à=90.0 á=90.0 ç=90.0 V=415.5 D=3.27 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP28 ANX AX6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mo 1 6.000 4c 0.1224 1/4 0.1043 F 1 -1.000 4c 0.0155 1/4 -0.1978 F 2 -1.000 4c 0.2559 1/4 0.3744 F 3 -1.000 8d 0.0221 0.0993 0.2446 F 4 -1.000 8d 0.232 0.112 -0.0711 WYCK d2 c3 ITF Mo 1 B=2.5 ITF F 1 B=2.5 ITF F 2 B=2.5 ITF F 3 B=2.5 ITF F 4 B=2.5 REM TEM 193 RVAL 0.110 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 154 DATE Recorded Jan 1, 1980; updated Nov 2, 1984 NAME ANTIMONY CALCIUM (1:2) FORM Ca2 Sb = Ca2 Sb TITL Etude structurale de Ca2 Sb REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 427-430 AUT Hamon C, MarchandÿR, L'HaridonÿP, LaurentÿY CELL a=4.690 b=4.690 c=16.390 à=90.0 á=90.0 ç=90.0 V=360.5 D=3.65 Z=4 SGR I 4 m m (107) - tetragonal CLAS 4mm (Hermann-Mauguin) - C4v (Schoenflies) PRS tI12 ANX NO2 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sb 1 0.000 2a 0. 0. 0.1322 Sb 2 0.000 2a 0. 0. 0.8549 Ca 1 0.000 2a 0. 0. 0.3238 Ca 2 0.000 2a 0. 0. 0.658 Ca 3 0.000 4b 0. 1/2 0. WYCK b a4 ITF Sb 1 B=0.73 ITF Sb 2 B=0.49 ITF Ca 1 B=1.14 ITF Ca 2 B=0.52 ITF Ca 3 B=0.5 RVAL 0.069 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 158 DATE Recorded Jan 1, 1980; updated May 27, 1987 NAME Potassium tetraoxostannate(IV) FORM K4 Sn O4 = K4 O4 Sn TITL Structure cristalline de l'orthostannate de potassium K4 Sn O4 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 511-514 AUT Marchand R, PiffardÿY, TournouxÿM CELL a=6.480 b=6.510 c=9.700 à=71.8 á=99.9 ç=113.1 V=356.9 D=3.12 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP18 ANX AB4X4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sn 1 4.000 2i 0.2234 0.15443 0.24692 K 1 1.000 2i 0.2574 0.7627 0.027 K 2 1.000 2i 0.7737 0.488 0.559 K 3 1.000 2i 0.7209 0.0389 0.3816 K 4 1.000 2i 0.7582 0.5872 0.1662 O 1 -2.000 2i 0.0352 0.3441 0.1903 O 2 -2.000 2i 0.0381 0.8423 0.3523 O 3 -2.000 2i 0.372 0.1588 0.0872 O 4 -2.000 2i 0.4654 0.2955 0.3784 WYCK i9 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Sn 1 0.0052 0.0060 0.0026 0.0019 0.0002 -0.0012 K 1 0.0106 0.0105 0.0052 0.0008 0.0014 -0.0022 K 2 0.0091 0.0105 0.0046 0.0042 -0.0005 -0.0031 K 3 0.0107 0.0120 0.0050 0.0049 0.0024 0.0001 K 4 0.0114 0.0128 0.0053 0.0051 0.0009 -0.0011 O 1 0.0086 0.0090 0.0047 0.0053 -0.0004 -0.0005 O 2 0.0098 0.0061 0.0053 0.0011 0.0012 -0.0001 O 3 0.0141 0.0177 0.0050 0.0052 0.0035 -0.0037 O 4 0.0063 0.0106 0.0037 0.0019 -0.0009 -0.0031 RVAL 0.029 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 161 DATE Recorded Jan 1, 1980 NAME MANGANESE SILICIDE CARBIDE (7.5/1.8/1.3) FORM Mn7.53 Si1.80 C1.33 = C1.33 Mn7.53 Si1.8 TITL Etude structurale de la phase Mn8 Si2 C REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 541-547 AUT Spinat P, BroutyÿC, WhulerÿA, HerpinÿP CELL a=6.449 b=6.519 c=9.944 à=84.7 á=99.6 ç=120.0 V=357.0 D=6.71 Z=3 SGR P 1 (1) - triclinic CLAS 1 (Hermann-Mauguin) - C1 (Schoenflies) PRS aP32 ANX N4O5P23 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mn 1 0.000 1a 0.22 0.56 0.57 Mn 2 0.000 1a 0.4545 0.0059 0.5319 Mn 3 0.000 1a 0.5135 0.3869 0.6012 Mn 4 0.000 1a 0.2117 0.6357 0.2813 Mn 5 0.000 1a 0.8892 0.2108 0.2049 Mn 6 0.000 1a 0.6568 0.7619 0.2427 Mn 7 0.000 1a 0.8982 0.1173 0.4529 Mn 8 0.000 1a 0.2112 0.5914 0.8395 Mn 9 0.000 1a 0.672 0.8309 0.6984 Mn 10 0.000 1a 0.8971 0.1765 0.9273 Mn 11 0.000 1a 0.4396 0.925 0.0382 Mn 12 0.000 1a 0.1319 0.1892 0.7107 Mn 13 0.000 1a 0.4508 0.032 0.7723 Mn 14 0.000 1a 0.6528 0.7123 0.9633 Mn 15 0.000 1a 0.9947 0.7624 0.6283 Mn 16 0.000 1a 0.361 0.276 0.9236 Mn 17 0.000 1a 0.9787 0.5803 0.0572 Mn 18 0.000 1a 0.7489 0.4801 0.815 Mn 19 0.000 1a 0.107 0.9933 0.1311 Mn 20 0.000 1a 0.5944 0.3656 0.1479 Mn 21 0.000 1a 0.7869 0.448 0.413 Mn 22 0.000 1a 0.3258 0.3157 0.3529 Mn 23 0.000 1a 0.0597 0.8755 0.3728 0.6 Si 1 0.000 1a 0.0597 0.8755 0.3728 0.4 Si 2 0.000 1a 0.0529 0.8802 0.8773 Si 3 0.000 1a 0.8285 0.2923 0.6522 Si 4 0.000 1a 0.2742 0.4629 0.0908 Si 5 0.000 1a 0.61 0.707 0.456 Si 6 0.000 1a 0.5093 0.0357 0.2899 C 1 0.000 1a 0.44 0.5041 0.7739 C 2 0.000 1a 0.6749 0.2708 0.0056 C 3 0.000 1a 0.2039 0.0975 0.5422 C 4 0.000 1a 0.8985 0.6387 0.2197 WYCK a32 ITF Mn 1 B=0.3(8) ITF Mn 2 B=.0(8) ITF Mn 3 B=0.2(8) ITF Mn 4 B=0.1(8) ITF Mn 5 B=0.1(8) ITF Mn 6 B=0.2(8) ITF Mn 7 B=0.3(8) ITF Mn 8 B=0.2(8) ITF Mn 9 B=0.2(8) ITF Mn 10 B=0.1(8) ITF Mn 11 B=0.1(8) ITF Mn 12 B=0.1(8) ITF Mn 13 B=0.1(8) ITF Mn 14 B=0.3(8) ITF Mn 15 B=0.2(8) ITF Mn 16 B=.0(8) ITF Mn 17 B=0.1(8) ITF Mn 18 B=0.1(8) ITF Mn 19 B=0.2(8) ITF Mn 20 B=.0(8) ITF Mn 21 B=0.3(8) ITF Mn 22 B=.0(8) ITF Mn 23 B=.0(8) ITF Si 1 B=.0(8) ITF Si 2 B=0.1(8) ITF Si 3 B=0.1(8) ITF Si 4 B=.0(8) ITF Si 5 B=0.3(8) ITF Si 6 B=.0(8) ITF C 1 B=0.2(8) ITF C 2 B=0.1(8) ITF C 3 B=0.2(8) ITF C 4 B=0.5(8) RVAL 0.120 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 162 DATE Recorded Jan 1, 1980; updated Mar 26, 1985 NAME Strontium digallium disilicon oxide FORM Sr Ga2 Si2 O8 = Ga2 O8 Si2 Sr TITL Structures of (Sr,Ba)((Al,Ga)2 (Si,Ge)2 O8). I. The crystal structures of the synthetic feldspars Sr Ga2 Si2 O8 and Ba Ga2 Si2 O8 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 560-568 AUT Calleri M, GazzoniÿG CELL a=8.481 b=13.142 c=14.444 à=90.0 á=115.5 ç=90.0 V=1453.3 Z=8 SGR I 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mI104 ANX AB2C2X8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sr 1 2.000 8* 0.2668 -0.0034 0.0664 Si 1 4.000 8* 0.0072 0.1721 0.1057 Ga 1 3.000 8* 0.9999 0.1788 0.6193 Ga 2 3.000 8* 0.6943 0.1232 0.1702 Si 2 4.000 8* 0.6797 0.1107 0.6712 O 1 -2.000 8* 0.0047 0.1244 0.0001 O 2 -2.000 8* 0.5853 0.0003 0.1427 O 3 -2.000 8* 0.8325 0.1229 0.1014 O 4 -2.000 8* 0.7961 0.1245 0.6098 O 5 -2.000 8* 0.0069 0.2942 0.1137 O 6 -2.000 8* 0.0115 0.3151 0.6308 O 7 -2.000 8* 0.1852 0.1255 0.1906 O 8 -2.000 8* 0.2001 0.1156 0.706 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Sr 1 0.0124 0.0132 0.0153 -0.0003 0.0054 -0.0024 Si 1 0.0109 0.0058 0.0085 -0.0013 0.0038 -0.0017 Ga 1 0.0150 0.0055 0.0096 -0.0011 0.0069 -0.0005 Ga 2 0.0140 0.0055 0.0089 -0.0004 0.0061 -0.0005 Si 2 0.0072 0.0041 0.0063 0.0011 0.0021 0.0006 O 1 0.0112 0.0101 0.0144 -0.0014 0.0049 -0.0003 O 2 0.0219 0.0038 0.0147 0.0011 0.0093 0.0018 O 3 0.0196 0.0165 0.0203 -0.0042 0.0087 -0.0030 O 4 0.0224 0.0161 0.0214 -0.0069 0.0112 -0.0022 O 5 0.0236 0.0147 0.0155 -0.0044 0.0081 -0.0035 O 6 0.0144 0.0083 0.0169 -0.0028 0.0044 -0.0029 O 7 0.0249 0.0166 0.0082 0.0030 0.0047 -0.0040 O 8 0.0201 0.0160 0.0146 -0.0017 0.0080 -0.0050 RVAL 0.056 COL ICSD Collection Code 163 DATE Recorded Jan 1, 1980; updated Mar 26, 1985 NAME Barium digallium disilicon oxide FORM Ba Ga2 Si2 O8 = Ba Ga2 O8 Si2 TITL Structures of (Sr,Ba)((Al,Ga)2 (Si,Ge)2 O8). I. The crystal structures of the synthetic feldspars Sr Ga2 Si2 O8 and Ba Ga2 Si2 O8 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 560-568 AUT Calleri M, GazzoniÿG CELL a=8.727 b=13.240 c=14.608 à=90.0 á=115.0 ç=90.0 V=1529.7 Z=8 SGR I 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mI104 ANX AB2C2X8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 8* 0.2807 0.0003 0.0653 Si 1 4.000 8* 0.0083 0.1809 0.1069 Ga 1 3.000 8* 0.005 0.1845 0.6188 Ga 2 3.000 8* 0.7071 0.1253 0.1737 Si 2 4.000 8* 0.6954 0.1135 0.6741 O 1 -2.000 8* 0.0038 0.1334 0.0002 O 2 -2.000 8* 0.6151 0.0006 0.1446 O 3 -2.000 8* 0.8374 0.1318 0.1078 O 4 -2.000 8* 0.8091 0.1341 0.6123 O 5 -2.000 8* 0.0126 0.3021 0.1155 O 6 -2.000 8* 0.0212 0.3172 0.6332 O 7 -2.000 8* 0.1833 0.1327 0.1901 O 8 -2.000 8* 0.195 0.1191 0.7052 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba 1 0.0077 0.0194 0.0126 0.0005 0.0014 -0.0010 Si 1 0.0059 0.0076 0.0024 -0.0029 0.0008 0.0004 Ga 1 0.0042 0.0078 0.0014 -0.0011 0.0009 -0.0005 Ga 2 0.0045 0.0078 0.0023 0.0001 0.0002 0.0005 Si 2 0.0056 0.0063 0.0039 0.0003 0.0011 0.0002 O 1 0.0176 0.0129 0.0054 0.0035 0.0035 0.0035 O 2 0.0119 0.0111 0.0298 0.0011 -0.0003 0.0011 O 3 0.0187 0.0259 0.0189 -0.0050 0.0117 -0.0050 O 4 0.0150 0.0218 0.0248 -0.0008 0.0126 -0.0008 O 5 0.0174 0.0175 0.0179 -0.0065 0.0063 -0.0065 O 6 0.0113 0.0202 0.0173 0.0008 0.0030 0.0008 O 7 0.0163 0.0414 0.0065 0.0001 0.0010 0.0001 O 8 0.0116 0.0251 0.0038 -0.0030 -0.0036 0.0030 RVAL 0.047 COL ICSD Collection Code 164 DATE Recorded Jan 1, 1980; updated May 13, 1985 NAME RUBIDIUM TETRAKIS(THIOCYANATO)BISMUTHATE(III) FORM Rb (Bi (S C N)4) = C4 Bi N4 Rb S4 TITL Crystal and molecular structure of rubidium tetrathiocyanato bismuthate(III) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2319-2321 AUT Galdecki Z, GlowkaÿMÿL, GolinskiÿB CELL a=11.240 b=7.650 c=6.520 à=90.0 á=90.0 ç=90.0 V=560.6 D=3.03 Z=2 SGR P 21 21 2 (18) - orthorhombic CLAS 222 (Hermann-Mauguin) - D2 (Schoenflies) PRS oP28 ANX ABC4X4Y4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Bi 1 3.000 2a 0. 0. 0.0858 Rb 1 1.000 2b 0. 1/2 0.6833 S 1 -2.000 4c 0.3402 0.6012 0.6277 S 2 -2.000 4c 0.399 0.1632 0.8312 N 1 -3.000 4c 0.3908 0.3637 0.3069 N 2 -3.000 4c 0.1584 0.2343 -0.0775 C 1 4.000 4c 0.362 0.4761 0.4233 C 2 4.000 4c 0.2552 0.2032 -0.1258 WYCK c6 b a ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Bi 1 0.0210 0.0230 0.0180 0.0010 0.0000 0.0000 Rb 1 0.0520 0.0320 0.0230 -0.0050 0.0000 0.0000 S 1 0.0260 0.0280 0.0160 0.0070 -0.0060 -0.0010 S 2 0.0260 0.0220 0.0210 0.0020 0.0010 0.0020 N 1 0.0090 0.0580 0.0410 0.0130 -0.0010 0.0310 N 2 0.0240 0.0590 0.0690 0.0720 0.0090 0.0350 C 1 0.0070 0.0760 0.0770 0.0860 0.0140 0.0300 C 2 0.0300 0.0740 0.0580 -0.1010 -0.0350 0.0500 RVAL 0.076 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 165 DATE Recorded Jan 1, 1980 NAME MANGANESE SILICIDE (5/2) FORM Mn5 Si2 = Mn5 Si2 TITL Crystal structure of Mn5 Si2 and the d phase (V-Fe-Si)* REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2306-2313 AUT Shoemaker C B, ShoemakerÿDÿP CELL a=8.910 b=8.910 c=8.715 à=90.0 á=90.0 ç=90.0 V=691.8 D=6.34 Z=8 SGR P 41 21 2 (92) - tetragonal CLAS 422 (Hermann-Mauguin) - D4 (Schoenflies) PRS tP56 ANX N2O5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Mn 1 0.000 8b 0.42038 0.18554 0.32968 Mn 2 0.000 8b 0.17466 0.22408 0.15031 Mn 3 0.000 4a 0.13799 0.13799 1/2 Mn 4 0.000 4a 0.45162 0.45162 1/2 Mn 5 0.000 8b 0.36946 0.45348 0.2138 Si 1 0.000 8b 0.46925 0.26766 0.04582 Mn 6 0.000 8b 0.39882 0.01027 0.0758 Si 2 0.000 8b 0.38473 0.19232 0.60242 WYCK b6 a2 ITF Mn 1 B=0.634 ITF Mn 2 B=0.831 ITF Mn 3 B=0.692 ITF Mn 4 B=0.718 ITF Mn 5 B=0.484 ITF Si 1 B=0.48 ITF Mn 6 B=0.673 ITF Si 2 B=0.597 RVAL 0.053 COL ICSD Collection Code 166 DATE Recorded Jan 1, 1980; updated Mar 26, 1985 NAME Zinc silver hydrogen triphosphate hydrate (2/.6/.4/1/9) FORM Zn2 Ag0.62 H0.38 P3 O10 (H2 O)9 = H18.38 Ag.62 O19 P3 Zn2 TITL Structure cristalline d'un tripolyphosphate acide mixte zinc- argent nonahydrate: Zn2 Ag0.62 H0.38 P3 O10 (H2 O)9 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2270-2274 AUT Averbuch-Pouchot M T, GuitelÿJÿC CELL a=10.473 b=10.683 c=8.629 à=101.1 á=109.8 ç=98.9 V=865.9 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP86 ANX AB4C6X38 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Zn 1 2.000 1a 0. 0. 0. Zn 2 2.000 1h 1/2 1/2 1/2 Zn 3 2.000 2i 0.49618 0.04802 0.76801 Ag 1 1.000 2i 0.02347 0.14238 0.41954 0.62 P 1 5.000 2i 0.28901 0.065 0.96031 P 2 5.000 2i 0.28297 0.22409 0.27121 P 3 5.000 2i 0.54975 0.20593 0.50696 O 1 -2.000 2i 0.1318 0.0281 0.8766 O 2 -2.000 2i 0.3581 0.1101 0.8459 O 3 -2.000 2i 0.6536 0.0404 0.9625 O 4 -2.000 2i 0.3341 0.1964 0.1159 O 5 -2.000 2i 0.1374 0.1459 0.2189 O 6 -2.000 2i 0.3115 0.3688 0.3377 O 7 -2.000 2i 0.3803 0.1636 0.4084 O 8 -2.000 2i 0.6042 0.1185 0.3961 O 9 -2.000 2i 0.5762 0.1765 0.6774 O 10 -2.000 2i 0.5999 0.3489 0.5243 OH2 11 -2.000 2i 0.9045 0.1471 0.8992 OH2 12 -2.000 2i 0.4445 0.4848 0.7154 OH2 13 -2.000 2i 0.2179 0.2796 0.6786 OH2 14 -2.000 2i 0.918 0.3233 0.3853 OH2 15 -2.000 2i 0.8724 0.061 0.5479 OH2 16 -2.000 2i 0.6914 0.4345 0.9201 OH2 17 -2.000 2i 0.6609 0.3106 0.159 OH2 18 -2.000 2i 0.0716 0.3656 0.8927 OH2 19 -2.000 2i 0.9066 0.4842 0.6707 H 1 1.000 2i 37 Atoms not located in Unit Cell WYCK i24 h a ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Zn 1 0.0028 0.0035 0.0050 0.0002 0.0012 0.0008 Zn 2 0.0036 0.0023 0.0064 0.0005 0.0013 0.0009 Zn 3 0.0036 0.0032 0.0053 0.0012 0.0020 0.0015 Ag 1 0.0109 0.0094 0.0143 0.0016 0.0081 0.0022 P 1 0.0026 0.0028 0.0041 0.0009 0.0014 0.0010 P 2 0.0024 0.0021 0.0047 0.0003 0.0013 0.0002 P 3 0.0029 0.0019 0.0045 0.0004 0.0012 0.0009 O 1 0.0029 0.0045 0.0048 0.0008 0.0011 0.0010 O 2 0.0044 0.0045 0.0069 0.0019 0.0037 0.0020 O 3 0.0047 0.0040 0.0068 0.0018 0.0006 0.0022 O 4 0.0038 0.0032 0.0058 0.0001 0.0024 0.0002 O 5 0.0028 0.0037 0.0053 -0.0004 0.0015 0.0000 O 6 0.0040 0.0026 0.0075 0.0011 0.0012 0.0000 O 7 0.0028 0.0033 0.0069 0.0003 0.0011 0.0016 O 8 0.0042 0.0038 0.0090 0.0013 0.0022 -0.0007 O 9 0.0054 0.0054 0.0062 -0.0004 0.0010 0.0033 O 10 0.0038 0.0024 0.0099 0.0006 0.0019 0.0017 O 11 0.0054 0.0051 0.0109 0.0021 0.0028 0.0031 O 12 0.0073 0.0063 0.0094 0.0017 0.0043 0.0030 O 13 0.0093 0.0083 0.0156 0.0030 0.0054 0.0066 O 14 0.0217 0.0168 0.3450 0.0089 0.0111 0.0134 O 15 0.0070 0.0098 0.0104 0.0027 0.0037 0.0408 O 16 0.0144 0.0104 0.0121 0.0021 -0.0002 -0.0012 O 17 0.0166 0.0078 0.0274 0.0013 0.0106 0.0024 O 18 0.0113 0.0072 0.0209 0.0010 0.0060 0.0036 O 19 0.1097 0.2294 0.0314 0.0099 0.0091 0.0148 RVAL 0.041 COL ICSD Collection Code 168 DATE Recorded Jan 1, 1980 NAME BARIUM DIHYDROXOTRIOXORUTHENATE(VI) FORM Ba (Ru O3 (O H)2 ) = H2 Ba O5 Ru TITL Configuration de l'ion ruthenate: structure cristalline du dihydroxotrioxoruthenate(VI) de baryum, Ba (Ru O3 (O H)2 ) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2413-2419 AUT Nowogrocki G, AbrahamÿF, TrehouxÿJ, ThomasÿD CELL a=10.023 b=10.023 c=25.471 à=90.0 á=90.0 ç=120.0 V=2216.0 D=4.25 Z=18 SGR R -3 c H (167) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR162 ANX ABX5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 6b 0. 0. 0. Ba 2 2.000 12c 0. 0. 0.1637 Ru 1 6.000 18e 0.3461 0. 1/4 O 1 -2.000 18e 0.1706 0. 1/4 O 2 -2.000 36f 0.4377 0.0041 0.191 O 3 -2.000 36f 0.4594 0.2346 0.2502 H 1 1.000 36f 36 Atoms not located in Unit Cell WYCK f2 e2 c b ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Ba 1 0.0069 0.0069 0.0004 0.0034 0.0000 0.0000 Ba 2 0.0052 0.0052 0.0002 0.0026 0.0000 0.0000 Ru 1 0.0028 0.0037 0.0003 0.0019 0.0001 0.0003 O 1 0.0043 0.0086 0.0005 0.0043 0.0000 0.0000 O 2 0.0070 0.0054 0.0007 0.0029 0.0007 -0.0004 O 3 0.0051 0.0030 0.0004 0.0015 -0.0001 -0.0003 RVAL 0.023 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 169 DATE Recorded Jan 1, 1980; updated Jul 1, 1993 NAME Tricopper disodium catena-silicate FORM Cu3 Na2 (Si O3)4 = Cu3 Na2 O12 Si4 TITL Crystal structure of synthetic copper sodium silicate: Cu3 Na2 (Si4 O12) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2419-2422 AUT Kawamura K, KawaharaÿA CELL a=7.519 b=10.203 c=13.567 à=90.0 á=90.0 ç=90.0 V=1040.8 D=3.50 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP84 ANX A3B2C4X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cu 1 2.000 4c 0.2629 1/4 0.2186 Cu 2 2.000 4c 1/4 1/4 0.4397 Cu 3 2.000 4a 0. 0. 0. Si 1 4.000 8d 0.2218 0.5218 0.3378 Si 2 4.000 8d 0.32 0.535 0.1233 Na 1 1.000 4c 0.0319 3/4 0.1737 Na 2 1.000 4c 0.1872 3/4 0.4872 O 1 -2.000 8d 0.2336 0.3702 0.3296 O 2 -2.000 8d 0.2898 0.3811 0.12 O 3 -2.000 8d 0.0291 0.5761 0.3804 O 4 -2.000 8d 0.2391 0.5298 0.2277 O 5 -2.000 8d 0.3715 0.5928 0.4043 O 6 -2.000 8d 0.2171 0.6094 0.0344 WYCK d8 c4 a ITF Cu 1 B=0.41 ITF Cu 2 B=0.36 ITF Cu 3 B=0.37 ITF Si 1 B=0.33 ITF Si 2 B=0.31 ITF Na 1 B=1.38 ITF Na 2 B=1.03 ITF O 1 B=0.66 ITF O 2 B=0.87 ITF O 3 B=0.79 ITF O 4 B=0.59 ITF O 5 B=0.52 ITF O 6 B=0.61 RVAL 0.053 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 170 DATE Recorded Jan 1, 1980; updated Mar 15, 1985 NAME ALUMINIUM CATENA-PHOSPHATE FORM Al (P O3)3 = Al O9 P3 TITL Crystal structure of a monoclinic form of aluminium metaphosphate, Al (P O3)3 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2423-2426 AUT van der Meer H CELL a=10.423 b=18.687 c=9.222 à=90.0 á=81.6 ç=90.0 V=1777.1 Z=12 SGR I 1 c 1 (9) - monoclinic CLAS m (Hermann-Mauguin) - Cs (Schoenflies) PRS mI156 ANX AB3X9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Al 1 3.000 4a 0.5073 0.0878 0.0067 Al 2 3.000 4a 0.5053 0.4202 0.0057 Al 3 3.000 4a 0.4867 0.7452 -0.0072 P 1 5.000 4a 0.6473 0.0276 0.701 P 2 5.000 4a 0.631 0.3646 0.6889 P 3 5.000 4a 0.6289 0.6969 0.684 P 4 5.000 4a 0.8756 0.031 0.3182 P 5 5.000 4a 0.8573 0.3635 0.3107 P 6 5.000 4a 0.8617 0.6986 0.3065 P 7 5.000 4a 0.7317 0.1486 0.493 P 8 5.000 4a 0.7688 0.4848 0.5121 P 9 5.000 4a 0.756 0.8183 0.5081 O 1 -2.000 4a 0.0179 0.213 0.2994 O 2 -2.000 4a 0.0501 0.5353 0.3342 O 3 -2.000 4a 0.0295 0.8908 0.3071 O 4 -2.000 4a 0.2244 0.146 0.2522 O 5 -2.000 4a 0.2884 0.5224 0.2449 O 6 -2.000 4a 0.2246 0.811 0.2562 O 7 -2.000 4a 0.0964 0.1632 0.0484 O 8 -2.000 4a 0.1262 0.4695 0.1 O 9 -2.000 4a 0.0885 0.8295 0.0597 O 10 -2.000 4a 0.158 0.0245 0.9706 O 11 -2.000 4a 0.1365 0.343 0.9521 O 12 -2.000 4a 0.1334 0.6959 0.9418 O 13 -2.000 4a 0.3729 0.0255 0.0674 O 14 -2.000 4a 0.3475 0.3714 0.0537 O 15 -2.000 4a 0.3467 0.6824 0.0431 O 16 -2.000 4a 0.3888 0.1438 0.9139 O 17 -2.000 4a 0.4131 1/2 0.9546 O 18 -2.000 4a 0.3714 0.8126 0.9321 O 19 -2.000 4a 0.4625 0.2123 0.6777 O 20 -2.000 4a 0.4857 0.5524 0.7034 O 21 -2.000 4a 0.4637 0.8637 0.6857 O 22 -2.000 4a 0.225 0.0715 0.6379 O 23 -2.000 4a 0.1584 0.3985 0.6194 O 24 -2.000 4a 0.2157 0.734 0.6434 O 25 -2.000 4a 0.334 0.0589 3/8 O 26 -2.000 4a 0.2756 0.4055 0.3627 O 27 -2.000 4a 0.3376 0.727 0.3857 WYCK a39 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Al 1 0.0060 0.0056 0.0035 -0.0002 0.0001 -0.0002 Al 2 0.0060 0.0056 0.0035 -0.0002 0.0001 -0.0002 Al 3 0.0060 0.0056 0.0035 -0.0002 0.0001 -0.0002 P 1 0.0051 0.0034 0.0024 -0.0002 0.0002 0.0003 P 2 0.0051 0.0034 0.0024 -0.0002 0.0002 0.0003 P 3 0.0051 0.0034 0.0024 -0.0002 0.0002 0.0003 P 4 0.0054 0.0060 0.0046 0.0004 -0.0001 -0.0006 P 5 0.0054 0.0060 0.0046 0.0004 -0.0001 -0.0006 P 6 0.0054 0.0060 0.0046 0.0004 -0.0001 -0.0006 P 7 0.0053 0.0033 0.0044 -0.0003 -0.0008 0.0002 P 8 0.0053 0.0033 0.0044 -0.0003 -0.0008 0.0002 P 9 0.0053 0.0033 0.0044 -0.0003 -0.0008 0.0002 O 1 0.0078 0.0081 0.0049 0.0016 -0.0021 0.0027 O 2 0.0078 0.0081 0.0049 0.0016 -0.0021 0.0027 O 3 0.0078 0.0081 0.0049 0.0016 -0.0021 0.0027 O 4 0.0086 0.0112 0.0119 0.0029 0.0009 -0.0036 O 5 0.0086 0.0112 0.0119 0.0029 0.0009 -0.0036 O 6 0.0086 0.0112 0.0119 0.0029 0.0009 -0.0036 O 7 0.0114 0.0084 0.0055 -0.0012 -0.0013 -0.0012 O 8 0.0114 0.0084 0.0055 -0.0012 -0.0013 -0.0012 O 9 0.0114 0.0084 0.0055 -0.0012 -0.0013 -0.0012 O 10 0.0095 0.0180 0.0090 0.0027 0.0004 -0.0008 O 11 0.0095 0.0180 0.0090 0.0027 0.0004 -0.0008 O 12 0.0095 0.0180 0.0090 0.0027 0.0004 -0.0008 O 13 0.0123 0.0016 0.0084 -0.0038 -0.0012 -0.0007 O 14 0.0123 0.0016 0.0084 -0.0038 -0.0012 -0.0007 O 15 0.0123 0.0016 0.0084 -0.0038 -0.0012 -0.0007 O 16 0.0115 0.0096 0.0061 0.0038 0.0037 -0.0000 O 17 0.0115 0.0096 0.0061 0.0038 0.0037 -0.0000 O 18 0.0115 0.0096 0.0061 0.0038 0.0037 -0.0000 O 19 0.0132 0.0065 0.0046 0.0029 -0.0005 0.0017 O 20 0.0132 0.0065 0.0046 0.0029 -0.0005 0.0017 O 21 0.0132 0.0065 0.0046 0.0029 -0.0005 0.0017 O 22 0.0129 0.0102 0.0101 0.0061 -0.0022 -0.0008 O 23 0.0129 0.0102 0.0101 0.0061 -0.0022 -0.0008 O 24 0.0129 0.0102 0.0101 0.0061 -0.0022 -0.0008 O 25 0.0147 0.0065 0.0075 -0.0009 0.0038 0.0020 O 26 0.0147 0.0065 0.0075 -0.0009 0.0038 0.0020 O 27 0.0147 0.0065 0.0075 -0.0009 0.0038 0.0020 RVAL 0.057 COL ICSD Collection Code 171 DATE Recorded Aug 4, 1986; updated Apr 20, 1991 NAME DIIRON PHOSPHATE CHLORIDE FORM Fe2 (P O4) Cl = Cl Fe2 O4 P TITL Unique face-sharing octahedral chains in ferrous chlorophosphate, Fe2 (P O4) Cl REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2427-2431 REF Acta Crystallographica B (39,1983-) ASBSD 42 (1986) 95-111 AUT Anderson J B, ReaÿJÿR, KostinerÿE CELL a=13.677 b=9.217 c=9.326 à=90.0 á=132.5 ç=90.0 V=866.4 Z=8 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC64 ANX AB2XY4 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Fe 1 2.000 8f 0.31224 0.2415 0.32351 Fe 2 2.000 4e 1/2 0.21695 1/4 Fe 3 2.000 4a 0. 0. 0. P 1 5.000 8f 0.26997 0.4892 0.0178 O 1 -2.000 8f 0.3724 0.3999 0.2104 O 2 -2.000 8f 0.3017 0.0958 0.4607 O 3 -2.000 8f 0.3294 0.1149 0.1512 O 4 -2.000 8f 0.3504 0.4349 0.478 Cl 1 -1.000 8f 0.07029 0.2727 0.0752 WYCK f7 e a ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Fe 1 0.6000 0.7600 0.6200 -0.1000 0.3900 -0.0600 Fe 2 0.4500 1.3100 0.5400 0.0000 0.2800 0.0000 Fe 3 0.5600 0.9300 0.7500 0.0000 0.4200 0.0000 P 1 0.4300 0.6500 0.4300 -0.0600 0.2600 -0.0400 O 1 0.6300 1.0000 0.4200 -0.0800 0.2500 -0.0400 O 2 0.9800 1.3800 1.1700 -0.1100 0.7500 -0.0400 O 3 0.4600 1.1200 0.6300 -0.1500 0.3000 -0.1100 O 4 0.5500 0.8000 0.8900 -0.0300 0.5000 -0.1600 Cl 1 0.5800 1.1900 0.6400 -0.0400 0.3000 -0.0600 RVAL 0.047 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 172 DATE Recorded Jan 1, 1980; updated Mar 21, 1985 NAME Dilithium ammonium catena-phosphate FORM Li2 N H4 (P O3)3 = H4 Li2 N O9 P3 TITL Structure cristalline du polyphosphate de lithium-ammonium, Li2 N H4 (P O3)3 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2440-2443 AUT Averbuch-Pouchot M T, DurifÿA, GuitelÿJÿC CELL a=12.199 b=13.047 c=10.537 à=90.0 á=90.0 ç=90.0 V=1677.1 Z=8 SGR P b c a (61) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP152 ANX A2B3XY9 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- P 1 5.000 8c 0.91165 0.19455 0.18759 P 2 5.000 8c 0.04817 0.01481 0.24518 P 3 5.000 8c 0.09275 0.34094 0.20287 O 1 -2.000 8c 0.3266 0.1845 0.412 O 2 -2.000 8c 0.378 0.1981 0.1778 O 3 -2.000 8c 0.5009 0.1072 0.3362 O 4 -2.000 8c 0.4798 0.2948 0.3487 O 5 -2.000 8c 0.3899 0.4493 0.1563 O 6 -2.000 8c 0.1054 0.0546 0.3586 O 7 -2.000 8c 0.0621 0.4597 0.2096 O 8 -2.000 8c 0.119 0.3027 0.3311 O 9 -2.000 8c 0.1749 0.3292 0.1007 NH4 1 -3.000 8c 0.2576 0.4279 0.5055 Li 1 1.000 8c 0.1649 0.18 0.4157 Li 2 1.000 8c 0.3346 0.3241 0.0945 H 1 1.000 8c 32 Atoms not located in Unit Cell WYCK c15 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) P 1 0.0010 0.0010 0.0015 0.0000 -0.0000 -0.0000 P 2 0.0011 0.0008 0.0025 0.0001 0.0001 -0.0000 P 3 0.0010 0.0009 0.0016 0.0002 0.0000 -0.0000 O 1 0.0015 0.0028 0.0023 -0.0005 0.0005 0.0002 O 2 0.0023 0.0017 0.0018 0.0002 -0.0005 0.0001 O 3 0.0025 0.0012 0.0028 0.0007 -0.0008 -0.0003 O 4 0.0027 0.0014 0.0053 -0.0006 -0.0018 -0.0002 O 5 0.0030 0.0020 0.0044 -0.0003 -0.0015 -0.0000 O 6 0.0014 0.0009 0.0040 0.0001 0.0006 0.0000 O 7 0.0027 0.0018 0.0021 0.0001 -0.0006 0.0003 O 8 0.0014 0.0026 0.0024 0.0003 0.0004 -0.0000 O 9 0.0017 0.0012 0.0027 -0.0002 0.0005 -0.0003 N 1 0.0031 0.0021 0.0041 0.0001 0.0003 -0.0001 Li 1 0.0026 0.0016 0.0024 -0.0002 -0.0003 0.0002 Li 2 0.0019 0.0016 0.0027 -0.0000 -0.0003 -0.0000 RVAL 0.043 COL ICSD Collection Code 173 DATE Recorded Jan 1, 1980 NAME SODIUM CHLORATE(VII) HYDRATE FORM Na Cl O4 (H2 O) = H2 Cl Na O5 TITL Hydrogen bond studies. CXVI. A neutron diffraction study of the structure of sodium perchlorate monohydrate, Na Cl O4. H2 O, at 298K REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2444-2449 AUT Berglund B, TellgrenÿR, ThomasÿJÿO CELL a=15.542 b=5.540 c=11.045 à=90.0 á=110.7 ç=90.0 V=889.8 Z=8 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC72 ANX ABX5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 4d 1/4 1/4 1/2 Na 2 1.000 4e 0. 0.46481 1/4 Cl 1 7.000 8f 0.12545-0.02268 0.19349 O 1 -2.000 8f 0.16736-0.01651 0.33135 O 2 -2.000 8f 0.19395-0.01156 0.13581 O 3 -2.000 8f 0.06632 0.17933 0.15051 O 4 -2.000 8f 0.07566-0.24353 0.15702 OH2 5 -2.000 8f 0.37459 0.02583 0.0502 H 1 1.000 8f 0.39217 0.03269-0.01963 H 2 1.000 8f 0.35617 0.18245 0.06118 WYCK f6 e d ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Na 1 0.0301 0.0302 0.0318 0.0005 0.0063 -0.0006 Na 2 0.0343 0.0346 0.0339 0.0000 0.0118 0.0000 Cl 1 0.0333 0.0210 0.0265 -0.0019 0.0143 -0.0038 O 1 0.0715 0.0412 0.0313 -0.0124 0.0039 -0.0072 O 2 0.0672 0.0497 0.0839 -0.0148 0.0579 -0.0188 O 3 0.0793 0.0490 0.0578 0.0335 0.0303 0.0123 O 4 0.0630 0.0431 0.0381 -0.0267 0.0198 -0.0095 O 5 0.0382 0.0444 0.0334 -0.0110 0.0055 0.0051 H 1 0.0861 0.2532 0.0532 -0.0597 0.0272 0.0267 H 2 0.0869 0.0472 0.1415 -0.0015 -0.0177 0.0206 REM NDS (neutron diffraction from a single crystal) RVAL 0.079 COL ICSD Collection Code 175 DATE Recorded Jan 1, 1980 NAME BARIUM NICKEL(IV) OXIDE FORM Ba Ni O3 = Ba Ni O3 TITL Crystal structure of Ba Ni O3 REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2464-2466 AUT Takeda Y, KanamaruÿF, ShimadaÿM, KoizumiÿM CELL a=5.629 b=5.629 c=4.811 à=90.0 á=90.0 ç=120.0 V=132.0 Z=2 SGR P 63/m m c (194) - hexagonal CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies) PRS hP10 ANX ABX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 2d 1/3 2/3 3/4 Ni 1 4.000 2a 0. 0. 0. O 1 -2.000 6h 0.1462 -0.1462 1/4 WYCK h d a ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ba 1 0.0024 0.0024 0.0112 0.0012 0.0000 0.0000 Ni 1 0.0027 0.0027 0.0067 0.0014 0.0000 0.0000 O 1 0.0017 0.0017 0.0098 -0.0005 0.0000 0.0000 RVAL 0.049 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 177 DATE Recorded Jan 1, 1980; updated Mar 21, 1985 NAME Hexapotassium diuranyl oxalate decahydrate FORM K6 ((U O2)2 (C2 O4)5) (H2 O)10 = C10 H20 K6 O34 U2 TITL Structure de l'ion my-oxalato-bis(dioxalatodioxouranium(VI), ((U O2)2 (C2 O4)5 )$(6- REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2497-2503 AUT Legros J P, JeanninÿY CELL a=10.103 b=10.944 c=10.021 à=121.4 á=104.7 ç=63.8 V=848.2 Z=1 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP72 ANX AB3C5X17 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- U 1 6.000 2i 0.2403 0.1301 0.6627 K 1 1.000 2i 0.512 0.3412 0.597 K 2 1.000 2i 0.1416 0.0596 0.9812 K 3 1.000 2i 0.9107 0.4632 0.2897 O 1 -2.000 2i 0.141 0.035 0.688 O 2 -2.000 2i 0.338 0.231 0.646 C 1 3.000 2i 0.501 0.094 0.921 C 2 3.000 2i 0.543 -0.044 0.766 O 3 -2.000 2i 0.371 0.179 0.908 O 4 -2.000 2i 0.453 -0.064 0.651 O 5 -2.000 2i 0.581 0.126 1.039 O 6 -2.000 2i 0.665 -0.135 0.766 C 3 3.000 2i 0.161 -0.015 0.286 C 4 3.000 2i 0.056 0.136 0.35 O 7 -2.000 2i 0.249 -0.045 0.392 O 8 -2.000 2i 0.054 0.214 0.495 O 9 -2.000 2i 0.158 -0.105 0.143 O 10 -2.000 2i -0.027 0.182 0.261 C 5 3.000 2i 0.042 0.409 0.959 O 11 -2.000 2i 0.099 0.362 0.838 O 12 -2.000 2i 0.05 0.346 1.035 OH2 13 -2.000 2i 0.782 0.366 0.619 OH2 14 -2.000 2i 0.202 0.419 0.437 OH2 15 -2.000 2i 0.69 0.38 0.065 OH2 16 -2.000 2i 0.364 0.479 0.111 OH2 17 -2.000 2i 0.588 0.359 0.344 H 1 1.000 2i 20 Atoms not located in Unit Cell WYCK i26 ITF O 1 B=2.8 ITF O 2 B=3.5 ITF C 1 B=2.6 ITF C 2 B=2.5 ITF O 3 B=3.2 ITF O 4 B=2.6 ITF O 5 B=3.4 ITF O 6 B=3.7 ITF C 3 B=2.6 ITF C 4 B=2. ITF O 7 B=3.3 ITF O 8 B=3.2 ITF O 9 B=3.4 ITF O 10 B=3.5 ITF C 5 B=2.9 ITF O 11 B=2.9 ITF O 12 B=4.2 ITF O 13 B=6.6 ITF O 14 B=4.7 ITF O 15 B=5.5 ITF O 16 B=6.6 ITF O 17 B=6.1 ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) U 1 0.0206 0.0238 0.0214 0.0110 0.0116 0.0154 K 1 0.0619 0.0533 0.0601 -0.0157 0.0293 0.0085 K 2 0.0335 0.0371 0.0334 0.0059 0.0081 0.0222 K 3 0.0582 0.0432 0.0474 0.0113 0.0248 0.0296 RVAL 0.063 COL ICSD Collection Code 178 DATE Recorded Jan 1, 1980 NAME POTASSIUM STRONTIUM HEXANITROCUPRATE FORM K2 Sr Cu (N O2)6 = Cu K2 N6 O12 Sr TITL Potassium strontium hexanitrocuprate(II) and potassium strontium hexanitronickelate(II) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2524-2526 AUT Takagi S, JoestenÿM, LenhertÿPÿG CELL a=10.430 b=10.462 c=10.937 à=90.0 á=90.0 ç=90.0 V=1193.4 Z=4 SGR F m m m (69) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oF88 ANX ABC2D6X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Cu 1 2.000 4a 0. 0. 0. Sr 1 2.000 4b 0. 0. 1/2 K 1 1.000 8f 1/4 1/4 1/4 O 1 -2.000 16m 0. 0.1013 0.272 O 2 -2.000 16o 0.1016 0.2571 0. O 3 -2.000 16n 0.25726 0. 0.09698 N 1 3.000 8i 0. 0. 0.21118 N 2 3.000 8h 0. 0.19509 0. N 3 3.000 8g 0.19456 0. 0. WYCK o n m i h g f b a ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Cu 1 0.7860 0.8430 1.1790 0.0000 0.0000 0.0000 Sr 1 0.8670 0.8650 0.9450 0.0000 0.0000 0.0000 K 1 2.5820 2.5030 2.8470 0.0000 0.0000 0.0000 O 1 3.3100 1.3600 1.4600 0.0000 0.0000 -0.1400 O 2 1.3600 1.3100 3.3500 -0.2900 0.0000 0.0000 O 3 1.4000 2.8400 1.6200 0.0000 -0.3400 0.0000 N 1 1.5800 1.6300 1.1100 0.0000 0.0000 0.0000 N 2 1.3300 0.9700 1.3100 0.0000 0.0000 0.0000 N 3 1.0100 1.1600 1.5100 0.0000 0.0000 0.0000 REM TEM 295 RVAL 0.031 COL ICSD Collection Code 179 DATE Recorded Jan 1, 1980 NAME POTASSIUM STRONTIUM HEXANITRONICCOLATE FORM K2 Sr Ni (N O2)6 = K2 N6 Ni O12 Sr TITL Potassium strontium hexanitrocuprate(II) and potassium strontium hexanitronickelate(II) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 32 (1976) 2524-2526 AUT Takagi S, JoestenÿM, LenhertÿPÿG CELL a=10.506 b=10.506 c=10.506 à=90.0 á=90.0 ç=90.0 V=1159.7 D=2.86 Z=4 SGR F m -3 (202) - cubic CLAS m-3 (Hermann-Mauguin) - Th (Schoenflies) PRS cF88 ANX ABC2D6X12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ni 1 2.000 4a 0. 0. 0. Sr 1 2.000 4b 0. 0. 1/2 K 1 1.000 8c 1/4 1/4 1/4 O 1 -2.000 48h 0. 0.10098 0.26042 N 1 3.000 24e 0. 0. 0.19778 WYCK h e c b a ITF Ni 1 B=0.782 ITF Sr 1 B=0.777 ITF K 1 B=2.258 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) O 1 2.6900 1.2600 1.2000 0.0000 0.0000 -0.2900 N 1 1.1300 1.1700 0.9600 0.0000 0.0000 0.0000 REM TEM 295 RVAL 0.026 COL ICSD Collection Code 180 DATE Recorded Jan 1, 1980; updated Mar 21, 1985 NAME Boron carbide (13.8/1.5) FORM B13.7772 C1.4840 = C1.484 B13.7772 TITL The crystal structure of a boron-rich boron carbide REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 1797-1806 AUT Yakel H L CELL a=5.672 b=5.672 c=12.143 à=90.0 á=90.0 ç=120.0 V=338.3 Z=3 SGR R -3 m H (166) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hR46 ANX N4O41 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- B 1 0.000 18h -0.16378 0.16378 0.35934 B 2 0.000 18h -0.10709 0.10709 0.11354 B 3 0.000 3b 0. 0. 1/2 0.742(5) B 4 0.000 6c 0. 0. 0.4146 0.259(5) B 5 0.000 36i 0.264 0.051 0.501 0.0431(5) C 1 0.000 6c 0. 0. 0.3816 0.742(5) WYCK i h2 c2 b ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) B 1 0.0038 0.0038 0.0008 0.0018 -0.0002 0.0000 B 2 0.0047 0.0047 0.0006 0.0024 0.0000 0.0000 B 3 0.0055 0.0055 0.0009 0.0000 0.0000 0.0000 B 4 0.0058 0.0058 0.0008 0.0000 0.0000 0.0000 B 5 0.0080 0.0390 0.0004 0.0140 0.0000 0.0010 C 1 0.0029 0.0029 0.0009 0.0000 0.0000 0.0000 RVAL 0.064 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 182 DATE Recorded Jan 1, 1980; updated Apr 2, 1985 NAME Hexakis(deuterium cyanide)iron tetrachloroferrate FORM (Fe (N C D)6) (Fe Cl4)2 = C6 D6 Cl8 Fe3 N6 TITL Etude structurale par diffraction des neutrons du ditetrachloroferrate (III) d'hexacyanure de deuterium fer(II) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 1838-1841 AUT Daran J C, JeanninÿY, FuessÿH, YelonÿWÿB CELL a=10.290 b=10.290 c=6.283 à=90.0 á=90.0 ç=120.0 V=576.1 D=1.80 Z=1 SGR P -3 (147) - trigonal CLAS -3 (Hermann-Mauguin) - C3i (Schoenflies) PRS hP29 ANX AB2C6X6Y8 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Fe 1 2.000 1a 0. 0. 0. N 1 -3.000 6g 0.1893 0.146 0.1929 C 1 2.000 6g 0.297 0.231 0.2734 D 1 1.000 6g 0.3942 0.3078 0.3514 Fe 2 3.000 2d 2/3 1/3 0.859 Cl 1 -1.000 2d 2/3 1/3 0.2081 Cl 2 -1.000 6g 0.6289 0.1156 0.7471 WYCK g3 d2 a ÿ TF Atom U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Fe 1 0.0450 0.0450 0.0460 0.0230 0.0000 0.0000 N 1 0.0480 0.0540 0.0580 0.0220 0.0060 0.0060 C 1 0.0540 0.0810 0.0790 0.0190 0.0190 0.0220 D 1 0.0810 0.1590 0.1960 0.0150 0.0610 0.0660 Fe 2 0.0480 0.0480 0.0400 0.0240 0.0000 0.0000 Cl 1 0.0720 0.0720 0.0330 0.0360 0.0000 0.0000 Cl 2 0.0880 0.0560 0.0680 0.0390 -0.0060 0.0090 REM NDS (neutron diffraction from a single crystal) RVAL 0.052 COL ICSD Collection Code 183 DATE Recorded Jan 1, 1980; updated Oct 24, 1988 NAME Sodium chlorate(VII) hydrate FORM Na Cl O4 (H2 O) = H2 Cl Na O5 TITL Hydrogen Bond Studies. CII. An X-Ray Determination of the Crystal Structure of Sodium Perchlorate Monohydrate, Na Cl O4 (H2 O) REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 1842-1846 AUT Berglund B, ThomasÿJÿO, TellgrenÿR CELL a=15.542 b=5.540 c=11.045 à=90.0 á=110.7 ç=90.0 V=889.8 Z=8 SGR C 1 2/c 1 (15) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mC72 ANX ABX5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Na 1 1.000 4d 1/4 1/4 1/2 Na 2 1.000 4e 0. 0.46626 1/4 Cl 1 7.000 8f 0.12541-0.02264 0.19332 O 1 -2.000 8f 0.16733-0.01625 0.33131 O 2 -2.000 8f 0.194 -0.01163 0.13541 O 3 -2.000 8f 0.06621 0.17957 0.15087 O 4 -2.000 8f 0.07537-0.2432 0.1571 OH2 5 -2.000 8f 0.37467 0.02392 0.051 H 1 1.000 8f 0.0038 0.0002 0.00003 H 2 1.000 8f 0.00364 0.00153 0.00047 WYCK f6 e d ITF H 1 B=6.7 ITF H 2 B=10.9 ÿ TF Atom á(1,1) á(2,2) á(3,3) á(1,2) á(1,3) á(2,3) Na 1 0.0330 0.2190 0.0620 -0.0030 0.0120 -0.0060 Na 2 0.0370 0.2450 0.0650 0.0000 0.0180 0.0000 Cl 1 0.0340 0.1630 0.0510 -0.0050 0.0200 -0.0120 O 1 0.0720 0.3140 0.0580 -0.0310 0.0080 -0.0250 O 2 0.0670 0.3520 0.1580 -0.0300 0.0780 -0.0540 O 3 0.0800 0.3520 0.1120 0.0840 0.0430 0.0400 O 4 0.0630 0.3080 0.0760 -0.0680 0.0260 -0.0350 O 5 0.0420 0.3010 0.0700 -0.0240 0.0130 0.0140 RVAL 0.025 COL ICSD Collection Code 185 DATE Recorded Jan 1, 1980 NAME DIYTTRIUM HAFNIUM PENTASULFIDE FORM Y2 Hf S5 = Hf S5 Y2 TITL Y2 Hf S5 with ordered U3 Se5 type structure and related compounds REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 1890-1895 AUT Jeitschko W, DonohueÿPÿC CELL a=11.458 b=7.721 c=7.221 à=90.0 á=90.0 ç=90.0 V=638.9 Z=4 SGR P n m a (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP32 ANX AB2X5 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Y 1 3.000 8d 0.1778 0.9974 0.0251 Hf 1 4.000 4c 0.006 1/4 0.5742 S 1 -2.000 8d 0.4081 0.0367 0.163 S 2 -2.000 4c 0.1822 1/4 0.3331 S 3 -2.000 4c 0.5032 1/4 0.5522 S 4 -2.000 4c 0.2921 1/4 0.8125 WYCK d2 c4 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Y 1 0.0016 0.0017 0.0023 -0.0001 -0.0003 0.0008 Hf 1 0.0016 0.0025 0.0022 0.0000 -0.0000 0.0000 S 1 0.0017 0.0023 0.0023 0.0002 0.0008 0.0003 S 2 0.0012 0.0016 0.0031 0.0000 0.0005 0.0000 S 3 0.0014 0.0028 0.0021 0.0000 0.0000 0.0000 S 4 0.0017 0.0017 0.0019 0.0000 -0.0004 0.0000 RVAL 0.072 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 187 DATE Recorded Jan 1, 1980 NAME DISTRONTIUM DINIOBIUM OXIDE FORM Sr2 Nb2 O7 = Nb2 O7 Sr2 TITL The crystal structure of Sr2 Nb2 O78, a compound with perovskite- type slabs REF Acta Crystallographica B (24,1968-38,1982) ACBCA 31 (1975) 1912-1915 AUT Ishizawa N, MarumoÿF, KawamuraÿT, KimuraÿM CELL a=3.933 b=26.726 c=5.683 à=90.0 á=90.0 ç=90.0 V=597.4 Z=4 SGR C m c 21 (36) - orthorhombic CLAS mm2 (Hermann-Mauguin) - C2v (Schoenflies) PRS oC44 ANX A2B2X7 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Sr 1 2.000 4a 0. 0.7059 0.4747 Sr 2 2.000 4a 0. 0.4484 0.5377 Nb 1 5.000 4a 1/2 0.3381 0.5062 Nb 2 5.000 4a 1/2 0.5577 0.5348 O 1 -2.000 4a 0. 0.007 0.287 O 2 -2.000 4a 0. 0.113 0.34 O 3 -2.000 4a 1/2 0.15 0.048 O 4 -2.000 4a 0. 0.213 0.225 O 5 -2.000 4a 1/2 0.299 0.241 O 6 -2.000 4a 1/2 0.408 0.336 O 7 -2.000 4a 0. 0.45 0.066 WYCK a11 ITF O 1 B=1.5 ITF O 2 B=2.5 ITF O 3 B=1.2 ITF O 4 B=1.4 ITF O 5 B=1.4 ITF O 6 B=1.2 ITF O 7 B=1.1 ÿ TF Atom B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Sr 1 0.0108 0.0010 0.0104 0.0000 0.0000 0.0015 Sr 2 0.0089 0.0003 0.0056 0.0000 0.0000 -0.0002 Nb 1 0.0063 0.0003 0.0041 0.0000 0.0000 0.0003 Nb 2 0.0052 0.0003 0.0042 0.0000 0.0000 -0.0002 RVAL 0.081 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) COL ICSD Collection Code 188 DATE Recorded Jan 1, 1980 NAME CALCIUM HYDRIDE NITRIDE FORM Ca2 N H = H Ca2 N TITL Etude structurale de Ca2 N H par diffraction des rayons x, diffraction des neutrons et resonance magnetique nucleaire du proton dans le solide REF Journal of Solid State Chemistry JSSCB 17 (1976) 135-142 AUT Brice J F, MotteÿJÿP, CourtoisÿA, ProtasÿJ, AubryÿJ CELL a=10.130 b=10.130 c=10.130 à=90.0 á=90.0 ç=90.0 V=1039.5 D=2.48 Z=16 SGR F d -3 m Z (227) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF64 ANX A2XY PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ca 1 2.000 32e 0.261 0.261 0.261 N 1 -3.000 16d 1/2 1/2 1/2 H 1 -1.000 16c 0. 0. 0. 0.1428 H 2 -1.000 96g 0.071 0.179 -0.093 0.1428 WYCK g e d c ITF Ca 1 B=0. ITF N 1 B=0. ITF H 1 B=8. ITF H 2 B=8. RVAL 0.020 TEST At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. (Code 52) TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 189 DATE Recorded Jan 1, 1980 NAME DIBARIUM MANGANESE TUNGSTEN OXIDE FORM Ba2 Mn W O6 = Ba2 Mn O6 W TITL Magnetic structure of Ba2 Mn W O6 REF Journal of Solid State Chemistry JSSCB 17 (1976) 323-325 AUT Khattak C P, CoxÿDÿE, WangÿFÿFÿY CELL a=8.193 b=8.193 c=8.193 à=90.0 á=90.0 ç=90.0 V=550.0 Z=4 SGR F m -3 m (225) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cF40 ANX ABC2X6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ba 1 2.000 8c 1/4 1/4 1/4 Mn 1 2.000 4a 0. 0. 0. W 1 6.000 4b 1/2 1/2 1/2 O 1 -2.000 24e 1/4 0. 0. WYCK e c b a REM TEM 20 RVAL 0.069 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 190 DATE Recorded Jan 1, 1980; updated May 17, 1988 NAME Niobium zirconium oxide fluoride * FORM Nb0.55 Zr0.45 O1.1 F1.8 = F1.8 Nb.55 O1.1 Zr.45 TITL A structural study of a nonstoichiometric niobium-zirconium oxyfluoride with the Re O3 type structure REF Journal of Solid State Chemistry JSSCB 17 (1976) 331-337 AUT Poulain M, LucasÿJ, TilleyÿRÿJÿD CELL a=3.940 b=3.940 c=3.940 à=90.0 á=90.0 ç=90.0 V=61.2 D=3.81 Z=1 SGR P m -3 m (221) - cubic CLAS m-3m (Hermann-Mauguin) - Oh (Schoenflies) PRS cP4 ANX AX3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Nb 1 4.000 1a 0. 0. 0. 0.22 Zr 1 4.000 1a 0. 0. 0. 0.18 Nb 2 4.000 8g 0.029 0.029 0.029 0.041 Zr 2 4.000 8g 0.029 0.029 0.029 0.034 O 1 -2.000 3d 1/2 0. 0. 0.0733 F 1 -1.000 3d 1/2 0. 0. 0.12 O 2 -2.000 12j 1/2 0.05 0.05 0.0733 F 2 -1.000 12j 1/2 0.05 0.05 0.12 WYCK j g d a ITF Nb 1 B=1.61 ITF Zr 1 B=1.61 ITF Nb 2 B=1.04 ITF Zr 2 B=1.04 ITF O 1 B=0.69 ITF F 1 B=0.69 ITF O 2 B=0.9 ITF F 2 B=0.9 RVAL 0.026 TEST Calculated density unusual but tolerable. (Code 23) COL ICSD Collection Code 191 DATE Recorded Jan 1, 1980; updated May 15, 1984 NAME IRON ZIRCONIUM SELENIDE * FORM Fe0.16 Zr Se1.94 = Fe.16 Se1.94 Zr TITL Structures of a semiconducting and a metallic phase in the Fe Y Zr Se2 system REF Journal of Solid State Chemistry JSSCB 17 (1976) 363-372 AUT Gleizes A, RevelliÿJ, IbersÿJÿA CELL a=3.763 b=3.763 c=6.118 à=90.0 á=90.0 ç=120.0 V=75.0 D=5.61 Z=1 SGR P -3 m 1 (164) - trigonal CLAS -3m (Hermann-Mauguin) - D3d (Schoenflies) PRS hP3 ANX NO6P12 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Zr 1 0.000 1a 0. 0. 0. Fe 1 0.000 1b 0. 0. 1/2 0.16(3) Se 1 0.000 2d 1/3 2/3 0.742 0.97(3) WYCK d b a ITF Zr 1 B=0.46 ITF Fe 1 B=3.7(3) ITF Se 1 B=0.83(3) RVAL 0.064 COL ICSD Collection Code 192 DATE Recorded Jan 1, 1980 NAME IRON ZIRCONIUM SELENIDE * FORM Fe0.40 Zr Se2 = Fe.4 Se2 Zr TITL Structures of a semiconducting and a metallic phase in the Fe Y Zr Se2 system REF Journal of Solid State Chemistry JSSCB 17 (1976) 363-372 AUT Gleizes A, RevelliÿJ, IbersÿJ CELL a=6.011 b=6.011 c=12.787 à=90.0 á=90.0 ç=120.0 V=400.1 D=6.77 Z=6 SGR P 63 2 2 (182) - hexagonal CLAS 622 (Hermann-Mauguin) - D6 (Schoenflies) PRS hP20 ANX A3NX6 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Zr 1 4.000 4f 1/3 2/3 0.001 Zr 2 4.000 2a 0. 0. 0. Fe 1 0.000 2c 1/3 2/3 1/4 0.79(1) Fe 2 0.000 2b 0. 0. 1/4 0.40(2) Se 1 -2.000 12i 0.6732 0.006 0.1302 WYCK i f c b a ITF Zr 1 B=0.22 ITF Zr 2 B=0.26 ITF Fe 1 B=0.32(1) ITF Fe 2 B=2.5(2) ITF Se 1 B=0.496(2) RVAL 0.037 COL ICSD Collection Code 193 DATE Recorded Jan 1, 1980 NAME CALCIUM ARSENIDE (1/3) FORM Ca As3 = As3 Ca TITL Preparation et etude structurale d'un triarseniure de calcium: Ca As3 REF Journal of Solid State Chemistry JSSCB 17 (1976) 393-397 AUT Brice J, CourtoisÿA, ProtasÿJ, AubryÿJ CELL a=5.854 b=5.832 c=5.901 à=70.2 á=80.3 ç=75.7 V=182.9 D=4.77 Z=2 SGR P -1 (2) - triclinic CLAS -1 (Hermann-Mauguin) - Ci (Schoenflies) PRS aP8 ANX NO3 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- Ca 1 0.000 2i 0.301 0.378 0.369 As 1 0.000 2i 0.003 0.2 0.996 As 2 0.000 2i 0.138 0.814 0.583 As 3 0.000 2i 0.407 0.206 0.909 WYCK i4 REM XDP (X-ray diffraction from a powder) RVAL 0.130 TEST At least one temperature factor missing in the paper. (Code 53) COL ICSD Collection Code 195 DATE Recorded Jan 1, 1980 NAME VANADIUM OXIDE (3/5) FORM V3 O5 = O5 V3 TITL Crystal structures of Vn O2n-1 (2