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