# Solvothermal Routes to New Chalcogenide Materials

Clare Crossland, Ph.D. thesis, 2004.

## e-Appendix Index

This electronic appendix contains input files in TOPAS format, cif files, spreadsheets of variable temperature data and raw data files for compounds presented in this thesis. Input files and Excel spreadsheets can be opened directly via the hyperlinks (though it may first be necessary to associate the file type .inp with notepad).

Section | Compound | Description | Hyperlink to file/folder | Raw data file
2.10 | Cu2MX4 | Synthetic details | Cu2MX4_synthesis.xls |
2.10 | All | Details of XRD data collections | XRD_scans.xls |
3.3.1 | I Cu2WSe4 | Input file for refinement against flat plate data without SH correction | Cu2WSe4_flat_plate.INP | d5_04938
3.3.1 | I Cu2WSe4 | Input file for refinement against flat plate data with SH correction | Cu2WSe4_flat_plate_PO_correction.INP | d5_04938
3.5 | P Cu2WS4 | Peak fitting file for getting fwhm for peaks in raw data | PV_fwhm_fit_expt_data.INP | d8_02418_sum
3.5 | P Cu2WS4 | Peak fitting file for getting fwhm for peaks in calculated pattern | PV_fwhm_fit_calc_sh.INP | ycalc_SH_model
3.5 | P Cu2WS4 | Peak shape model input files | Peak_shape_model_input_files | d8_02418_sum
4.2.2 | I Cu2WS4 | input file | ICu2WS4.inp | d8_02197_sum
4.2.2 | I Cu2WS4 | cif file | ICu2WS4.cif |
4.2.4 | I Cu2WS4 | HTK1200 seed input file | ICu2WS4_VT_HTK_seed.inp | d8_02501
4.2.4 | I Cu2WS4 | PheniX seed input file | ICu2WS4_VT_Phenix_seed.inp | d8_02602
4.2.4 | I Cu2WS4 | All VT data | ICu2WS4_VT_data.xls |
4.3.2 | P Cu2WSe4 | Input file | PCu2WSe4.INP | d5_04754
4.3.2 | I Cu2WSe4 | Input file | ICu2WSe4.INP | d8_02227_sum
4.3.2 | I Cu2WSe4 | cif file | ICu2WSe4.cif |
4.3.4 | I Cu2WSe4 | PheniX seed input file | Cu2WSe4_VT_Phenix_seed.INP | d8_02604
4.3.4 | I Cu2WSe4 | VT data | Cu2WSe4_PheniX.xls |
4.7 | PPh4CuWSe4 | Input file | PPh4CuWSe4.INP | d8_02634_sum
4.7 | PPh4CuWSe4 | cif file | PPh4CuWSe4.cif |
4.7.1 | PPh4CuWSe4 | PheniX seed input file | PPh4CuWSe4_Phenix_seed.INP | d8_02628
4.7.1 | PPh4CuWSe4 | VT data | PPh4CuWSe4_Phenix.xls |
5.2.1 | (PPh4)2Zn(WS4)2 | cif file for substructure | (PPh4)2Zn(WS4)2_substructure.cif |
5.2.1 | (PPh4)2Zn(WS4)2 | cif file for superstructure | (PPh4)2Zn(WS4)2_superstructure.cif |
5.2.2 | (PPh4)2Zn(WS4)2 | Input file | PPh4Zn(WS4)2.INP | d8_02636_sum
5.2.2 | (PPh4)2Zn(WS4)2 | cif file | (PPh4)2Zn(WS4).cif |
5.2.3 | (PPh4)2Zn(WS4)2 | PheniX seed input file | (PPh4)2Zn(WS4)2_Phenix_seed.INP | d8_02626
5.2.3 | (PPh4)2Zn(WS4)2 | VT data | (PPh4)2Zn(WS4)2_Phenix.xls |
5.3 | (PPh4)2Ni(WS4)2 | Input file | (PPh4)2Ni(WS4)2.INP | d8_02636_sum
5.3 | (PPh4)2Ni(WS4)2 | cif file | (PPh4)2Ni(WS4)2.cif |
5.3.1 | (PPh4)2Ni(WS4)2 | PheniX seed input file | (PPh4)2Ni(WS4)2_Phenix_seed.INP | d8_02626
5.3.1 | (PPh4)2Ni(WS4)2 | VT data | (PPh4)2Ni(WS4)2_Phenix.xls |
6.4 | “FexWS2” | Input file | FeWS2_models.inp | d5_05659
6.4 | “CoxWS2” | Input file | CoWS2_models.inp | d5_05665
7.2 | (NH4)2WS3O | Input file | (NH4)2WS3O.inp | d8_01444_sum
7.2 | (NH4)2WS3O | cif file | (NH4)2WS3O.cif |
7.3 | (NH4)2WS3O | PheniX seed file | (NH4)2WS3O_HTK_seed.inp | d8_01502
7.3 | (NH4)2WS3O | VT data | (NH4)2WS3O_HTK450.xls |