# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe data access policies and 
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# 
# Audit and citation data items may have been added by FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150296-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1667477'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2004.05.004 2004
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_database_code_ICSD              150296
_chemical_name_systematic        'Tricesium Dicopper(I) Chloride'
_chemical_formula_sum            'Cl5 Cs3 Cu2'
_cell_length_a                   9.176
_cell_length_b                   10.505
_cell_length_c                   13.141
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1266.71
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_cell_setting           orthorhombic
_refine_ls_R_factor_all          0.0771
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs1+ 0.602 0.25 0.563
Cs2 Cs1+ 0.047 0.988 0.685
Cu1 Cu1+ 0.278 0.25 0.365
Cu2 Cu1+ 0.235 0.25 0.531
Cl1 Cl1- 0.692 0.562 0.557
Cl2 Cl1- 0.171 0.25 0.2
Cl3 Cl1- 0.988 0.25 0.507
Cl4 Cl1- 0.3 0.25 0.715

#End of data_150296-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe data access policies and 
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# 
# Audit and citation data items may have been added by FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150297-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1667478'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2004.05.004 2004
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_database_code_ICSD              150297
_chemical_name_systematic        'Tricesium Dicopper(I) Bromide'
_chemical_formula_sum            'Br5 Cs3 Cu2'
_cell_length_a                   9.524
_cell_length_b                   10.979
_cell_length_c                   13.648
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1427.09
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_cell_setting           orthorhombic
_refine_ls_R_factor_all          0.0342
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs1+ 0.597 0.25 0.5459
Cs2 Cs1+ 0.0529 0.9964 0.6784
Cu1 Cu1+ 0.251 0.25 0.368
Cu2 Cu1+ 0.204 0.25 0.55
Br1 Br1- 0.682 0.5601 0.556
Br2 Br1- 0.165 0.25 0.209
Br3 Br1- 0.961 0.25 0.51
Br4 Br1- 0.301 0.25 0.718

#End of data_150297-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe data access policies and 
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# 
# Audit and citation data items may have been added by FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150298-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1667479'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2004.05.004 2004
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_database_code_ICSD              150298
_chemical_name_systematic        'Tricesium Dicopper(I) Iodide'
_chemical_formula_sum            'Cs3 Cu2 I5'
_cell_length_a                   10.1743
_cell_length_b                   11.6532
_cell_length_c                   14.3621
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1702.82
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_cell_setting           orthorhombic
_refine_ls_R_factor_all          0.0709
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs1+ 0.5948 0.25 0.5506
Cs2 Cs1+ 0.0524 0.9897 0.6783
Cu1 Cu1+ 0.2409 0.25 0.3701
Cu2 Cu1+ 0.2125 0.25 0.5473
I1 I1- 0.6918 0.5609 0.5516
I2 I1- 0.1574 0.25 0.2069
I3 I1- 0.9682 0.25 0.5108
I4 I1- 0.3012 0.25 0.7163

#End of data_150298-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe data access policies and 
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# 
# Audit and citation data items may have been added by FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150303-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1667484'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2004.05.004 2004
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_database_code_ICSD              150303
_chemical_name_systematic        'Cesium Dicopper(I) Chloride'
_chemical_formula_sum            'Cl3 Cs1 Cu2'
_cell_length_a                   9.49808
_cell_length_b                   11.8868
_cell_length_c                   5.5944
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     631.62
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_Int_Tables_number      63
_symmetry_cell_setting           orthorhombic
_refine_ls_R_factor_all          0.0117
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z+1/2'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 '-x, -y, -z'
5 'x, -y, z+1/2'
6 'x, y, -z+1/2'
7 'x, -y, -z'
8 'x, y, z'
9 '-x+1/2, y+1/2, -z+1/2'
10 '-x+1/2, -y+1/2, z+1/2'
11 '-x+1/2, y+1/2, z'
12 '-x+1/2, -y+1/2, -z'
13 'x+1/2, -y+1/2, z+1/2'
14 'x+1/2, y+1/2, -z+1/2'
15 'x+1/2, -y+1/2, -z'
16 'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs1+ 0 0.6846 0.25
Cu1 Cu1+ 0.8358 0 0
Cl1 Cl1- 0 0.1133 0.25
Cl2 Cl1- 0.7151 0.8841 0.25

#End of data_150303-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe data access policies and 
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# 
# Audit and citation data items may have been added by FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150305-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1667486'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2004.05.004 2004
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_database_code_ICSD              150305
_chemical_name_systematic        'Cesium Dicopper(I) Iodide'
_chemical_formula_sum            'Cs1 Cu2 I3'
_cell_length_a                   10.5479
_cell_length_b                   13.1725
_cell_length_c                   6.09718
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     847.16
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_Int_Tables_number      63
_symmetry_cell_setting           orthorhombic
_refine_ls_R_factor_all          0.015
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z+1/2'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 '-x, -y, -z'
5 'x, -y, z+1/2'
6 'x, y, -z+1/2'
7 'x, -y, -z'
8 'x, y, z'
9 '-x+1/2, y+1/2, -z+1/2'
10 '-x+1/2, -y+1/2, z+1/2'
11 '-x+1/2, y+1/2, z'
12 '-x+1/2, -y+1/2, -z'
13 'x+1/2, -y+1/2, z+1/2'
14 'x+1/2, y+1/2, -z+1/2'
15 'x+1/2, -y+1/2, -z'
16 'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs1+ 0 0.6722 0.25
Cu1 Cu1+ 0.851 0 0
I1 I1- 0 0.1204 0.25
I2 I1- 0.717 0.881 0.25

#End of data_150305-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe data access policies and 
# citation guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
# 
# Audit and citation data items may have been added by FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150304-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1667485'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2004.05.004 2004
_audit_update_record             
;
2018-02-27 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_database_code_ICSD              150304
_chemical_name_systematic        'Cesium Dicopper(I) Bromide'
_chemical_formula_sum            'Br3 Cs1 Cu2'
_cell_length_a                   9.87123
_cell_length_b                   12.3478
_cell_length_c                   5.81321
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     708.56
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_Int_Tables_number      63
_symmetry_cell_setting           orthorhombic
_refine_ls_R_factor_all          0.0167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z+1/2'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 '-x, -y, -z'
5 'x, -y, z+1/2'
6 'x, y, -z+1/2'
7 'x, -y, -z'
8 'x, y, z'
9 '-x+1/2, y+1/2, -z+1/2'
10 '-x+1/2, -y+1/2, z+1/2'
11 '-x+1/2, y+1/2, z'
12 '-x+1/2, -y+1/2, -z'
13 'x+1/2, -y+1/2, z+1/2'
14 'x+1/2, y+1/2, -z+1/2'
15 'x+1/2, -y+1/2, -z'
16 'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs1+ 0 0.678 0.25
Cu1 Cu1+ 0.844 0 0
Br1 Br1- 0 0.1181 0.25
Br2 Br1- 0.7146 0.8814 0.25

#End of data_150304-ICSD


