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