This example uses Li_0.92Ti_2.88O₆ as published in (I.E. Grey, L. M. D. Cranswick, C. Li, L. A. Bursill, and J. L. Peng, "New Phases Formed in the Li-Ti-O System under Reducing Conditions", Journal of Solid State Chemistry, 138, 74-86 (1998)).

It should be noted that this structure was not solved in the following software pathway but gives an example of what modern options are available.

• Zip file containing the Li_0.92Ti_2.88O₆ X-ray diffraction data and relevant files (including synthesized "known" Li2Ti3O7 data and neutron diffraction data. Rietveld files are for the SR5/RIET7/CSRIET Rietveld software (son of DBWS, sibling of LHPM, and distant cousin of Fullprof) [SR5/RIET7/CSRIET Home Area] | [SR5/RIET7/CSRIET CCP14 UK Mirror]

Structure Solution Pathway Get the raw data in the right data format (Available Software for Powder Diffraction Data Conversion / Interconversion) Profile the peaks using XFIT in Fundamental Parameters mode to obtain accurate peak positions at low angle Available Software for Peak Find/Profiling Software for Powder Diffraction Data Powder Indexing to get the cell and spacegroup using the combination of CRYSFIRE Powder Indexing suite and Chekcell [Example of auto mode] Also refer: Available Software for Powder Diffraction Indexing Including Reference List Perform a Unitcell refinement (also inside Chekcell) to get the best cell possible prior to structure solution Available Software for Unit Cell Refinement of Powder Diffraction Data Use Le Bail extraction in an appropriate Rietveld package (or the latest Powder Cell software) to confirm that the obtained cell and spacegroup looks good using a whole profile structureless fit. Use EXPO (sequel to Sirpow) to solve the structure using direct methods This structure could have also been solved with Le Bail extracted data. After being processed with the Overlap software of Armel Le Bail, single crystal structure solution packages could have been used to solve the structure. An obvious first choice would have been to use the Patterson based DIRDIF structure solution software. An example would be the single crystal solving programs that are in the WinGX Suite and System S for UNIX. The structure is then refined in the Rietveld package of personal choice. Refer Rietveld packages listed in CCP14 Auto-Mirrored Web/FTP Sites Ton Spek's Platon could then be used to validate/check the structure by doing such things as using Platon's Addsym to find missing Symmetry and possibly correctly assign the spacegroup based on the atom positions While the above located the Titaniums and Oxygens. To confidently locate the Lithiums, a similar related phase of known structure was synthesized and refined. Constant wavelength neutron powder diffraction data was also collected on both the Lithium titanate and the known related phase. Much use was made of difference electron density Fourier contour maps Rietveld programs that have the ability to generate and view electron density Fourier Contour maps Refer Rietveld packages listed in CCP14 Auto-Mirrored Web/FTP Sites Many of the single crystal suites such as ORTEX, Powder Cell, System S/Platon and WinGX (which includes Ortep-3 and GUI WinSTRUPLO) also allow convenient structure visualisation and output; including photorealistic rendering of the structure. Available Software for Structure Drawing and Visualisation ORTEX: Basic run through of creating a Photorealistically rendered Cell Pack image using ORTEX(TiO2 as the example structure) Using WinGX to Create/Render Photo Realistic Crystal Structures Refer: [Louis Farrugia ORTEP Gallery] | [CCP14 UK Mirror]