COMM Lithium Titanate, Ian Grey, Christina Li, Lachlan M. D. Cranswi ! Files => DAT-file: extract, PCR-file: extract !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor 0 5 2 17 2 0 1 1 0 0 1 0 0 1 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 Syo Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 1 0 0 0 1 1 0 1 0 1 2 0 0 ! ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 1.540560 1.544390 0.5000 90.0000 8.0000 0.7998 0.0000 90.00 0.5000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 10 0.01 0.50 0.50 0.50 0.50 10.0000 0.0250 150.0000 0.000 0.000 ! ! 2Theta/TOF Background 10.000 695.279 11.607 513.680 14.219 368.402 16.730 277.603 19.141 277.603 23.761 186.804 28.382 168.644 33.705 132.325 37.723 114.165 45.098 76.513 50.078 96.005 56.790 83.777 73.665 61.986 83.067 47.458 104.679 55.521 138.607 67.627 150.000 89.822 ! ! Excluded regions (LowT HighT) 27.00 28.00 140.00 150.00 ! ! 1 !Number of refined parameters ! ! Zero Code Sycos Code Sysin Code Lambda Code MORE -0.0058 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg: 3.62 !------------------------------------------------------------------------------- Li2Ti6O12 ! !Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 0 0 0 1.0 0.0 0.0 2 0 0 0 0 0.00 0 5 0 ! C 2/m <--Space group symbol ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.10000E-04 0.6574 0.0000 0.0000 0.0000 0.0000 0 0.00000 111.00 0.00 0.00 0.00 0.00 ! U V W X Y GauSiz LorSiz Size-Model 0.05880 -0.05047 0.02472 0.00000 0.00000 0.00000 0.00000 0 131.00 121.00 101.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma 14.095286 2.951356 4.908905 90.000000 92.217010 90.000000 51.00000 41.00000 21.00000 0.00000 31.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.16748 0.03707 0.00000 0.00000 0.00 0.00 141.00 151.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg: 37.37 !------------------------------------------------------------------------------- Li2Ti3O7 ! !Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 6 0 0 1.0 0.0 0.0 0 0 0 0 0 0.00 0 5 0 ! P N M A <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t /Codes LI1 LI+1 0.44500 0.18100 -0.05800 1.70000 0.17068 0 0 0 0.00 0.00 0.00 0.00 0.00 LI2 LI+1 0.04700 0.25000 0.54000 1.30000 0.09611 0 0 0 0.00 0.00 0.00 0.00 0.00 LI3 LI+1 0.13912 0.25000 -0.03189 1.00134 0.04247 0 0 0 0.00 0.00 0.00 0.00 0.00 TI TI+4 0.13912 0.25000 -0.03189 1.00134 0.45753 0 0 0 0.00 0.00 0.00 0.00 0.00 O1 O-2 0.27380 0.25000 0.67313 0.92447 0.50000 0 0 0 0.00 0.00 0.00 0.00 0.00 O2 O-2 -0.03218 0.25000 0.20200 0.63253 0.50000 0 0 0 0.00 0.00 0.00 0.00 0.00 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.11046E-03 0.6574 0.0000 0.0000 0.0000 0.0000 0 61.00000 111.00 0.00 0.00 0.00 0.00 ! U V W X Y GauSiz LorSiz Size-Model 0.05880 -0.05047 0.02472 0.00000 0.00000 0.00000 0.00000 0 131.00 121.00 101.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma 9.552714 3.036261 5.025254 90.000000 90.000000 90.000000 91.00000 81.00000 71.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.17748 0.05707 0.00000 0.00000 0.00 0.00 141.00 151.00 0.00 0.00 ! Hard limits for selected parameters: 1 -0.1500 0.1500