# Supplementary Information (SI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC 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 the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Payne_et_al
_database_code_depnum_ccdc_archive 'CCDC 2430153'
loop_
_audit_author_name
_audit_author_address
'Mikkel Juelsholt'
;Columbia University, Department of Chemical Engineering
United States of America
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_chemical_name_common            'Lithium thiophosphate chloride'
_chemical_formula_structural     'Li6 P S5 Cl'
_chemical_formula_sum            'Cl1 Li6 P1 S5'
_chemical_name_structure_type    Argyrodite(defect)-frame

_cell_length_a                   9.8565(2)
_cell_length_b                   9.8565(2)
_cell_length_c                   9.8565(2)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000

_symmetry_space_group_name_H-M   'F -4 3 m'
_space_group_IT_number           216


loop_
_diffrn_source
'nuclear reactor'
synchrotron

loop_
_diffrn_source_type
'D2B, Institut Laue Langevin'
'I-15, Diamond Light Source'

loop_
_diffrn_radiation_wavelength.value
1.5949(6)
0.1616

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+z,+x,+y
+y,+z,+x
-y,+x,-z
-x,+z,-y
-z,+y,-x
+x,-y,-z
+z,-x,-y
+y,-z,-x
-y,-x,+z
-x,-z,+y
-z,-y,+x
-x,+y,-z
-z,+x,-y
-y,+z,-x
+y,+x,+z
+x,+z,+y
+z,+y,+x
-x,-y,+z
-z,-x,+y
-y,-z,+x
+y,-x,-z
+x,-z,-y
+z,-y,-x
+x,1/2+y,1/2+z
1/2+x,1/2+y,+z
1/2+x,+y,1/2+z
+z,1/2+x,1/2+y
1/2+z,1/2+x,+y
1/2+z,+x,1/2+y
+y,1/2+z,1/2+x
1/2+y,1/2+z,+x
1/2+y,+z,1/2+x
-y,1/2+x,1/2-z
1/2-y,1/2+x,-z
1/2-y,+x,1/2-z
-x,1/2+z,1/2-y
1/2-x,1/2+z,-y
1/2-x,+z,1/2-y
-z,1/2+y,1/2-x
1/2-z,1/2+y,-x
1/2-z,+y,1/2-x
+x,1/2-y,1/2-z
1/2+x,1/2-y,-z
1/2+x,-y,1/2-z
+z,1/2-x,1/2-y
1/2+z,1/2-x,-y
1/2+z,-x,1/2-y
+y,1/2-z,1/2-x
1/2+y,1/2-z,-x
1/2+y,-z,1/2-x
-y,1/2-x,1/2+z
1/2-y,1/2-x,+z
1/2-y,-x,1/2+z
-x,1/2-z,1/2+y
1/2-x,1/2-z,+y
1/2-x,-z,1/2+y
-z,1/2-y,1/2+x
1/2-z,1/2-y,+x
1/2-z,-y,1/2+x
-x,1/2+y,1/2-z
1/2-x,1/2+y,-z
1/2-x,+y,1/2-z
-z,1/2+x,1/2-y
1/2-z,1/2+x,-y
1/2-z,+x,1/2-y
-y,1/2+z,1/2-x
1/2-y,1/2+z,-x
1/2-y,+z,1/2-x
+y,1/2+x,1/2+z
1/2+y,1/2+x,+z
1/2+y,+x,1/2+z
+x,1/2+z,1/2+y
1/2+x,1/2+z,+y
1/2+x,+z,1/2+y
+z,1/2+y,1/2+x
1/2+z,1/2+y,+x
1/2+z,+y,1/2+x
-x,1/2-y,1/2+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+z
-z,1/2-x,1/2+y
1/2-z,1/2-x,+y
1/2-z,-x,1/2+y
-y,1/2-z,1/2+x
1/2-y,1/2-z,+x
1/2-y,-z,1/2+x
+y,1/2-x,1/2-z
1/2+y,1/2-x,-z
1/2+y,-x,1/2-z
+x,1/2-z,1/2-y
1/2+x,1/2-z,-y
1/2+x,-z,1/2-y
+z,1/2-y,1/2-x
1/2+z,1/2-y,-x
1/2+z,-y,1/2-x

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li1 Li 0.5 0.3192(5) 0.01064(1) 0.6807259(%) 0.05966(3)
P1 P 1.0 0.5 0.5 0.5 0.02363(7)
S1 S 1.0 0.1205(1) -0.12051(1) 0.6205(1) 0.03865(5)
S2 S 0.508(13) 0.0 0.0 0.0 0.03524(11)
S2 Cl 0.491(13) 0.0 0.0 0.0 0.03524(11)
S3 Cl 0.508(13) 0.75 0.75 0.75 0.03453(11)
S3 S 0.491(13) 0.75 0.75 0.75 0.03453(11)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC 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 the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Payne_et_al_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2430154'
loop_
_audit_author_name
_audit_author_address
'Mikkel Juelsholt'
;Columbia University, Department of Chemical Engineering
United States of America
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_chemical_name_common            'Lithium thiophosphate chloride'
_chemical_formula_structural     'Li6 P S5 Cl'
_chemical_formula_sum            'Cl1 Li6 P1 S5'
_chemical_name_structure_type    Argyrodite(defect)-frame

_cell_length_a                   9.8493(2)
_cell_length_b                   9.8493(2)
_cell_length_c                   9.8493(2)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000

_symmetry_space_group_name_H-M   'F -4 3 m'
_space_group_IT_number           216

loop_
_diffrn_source
'nuclear reactor'
synchrotron

loop_
_diffrn_source_type
'D2B, Institut Laue Langevin'
'I-15, Diamond Light Source'

loop_
_diffrn_radiation_wavelength.value
1.5949(6)
0.1616


loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+z,+x,+y
+y,+z,+x
-y,+x,-z
-x,+z,-y
-z,+y,-x
+x,-y,-z
+z,-x,-y
+y,-z,-x
-y,-x,+z
-x,-z,+y
-z,-y,+x
-x,+y,-z
-z,+x,-y
-y,+z,-x
+y,+x,+z
+x,+z,+y
+z,+y,+x
-x,-y,+z
-z,-x,+y
-y,-z,+x
+y,-x,-z
+x,-z,-y
+z,-y,-x
+x,1/2+y,1/2+z
1/2+x,1/2+y,+z
1/2+x,+y,1/2+z
+z,1/2+x,1/2+y
1/2+z,1/2+x,+y
1/2+z,+x,1/2+y
+y,1/2+z,1/2+x
1/2+y,1/2+z,+x
1/2+y,+z,1/2+x
-y,1/2+x,1/2-z
1/2-y,1/2+x,-z
1/2-y,+x,1/2-z
-x,1/2+z,1/2-y
1/2-x,1/2+z,-y
1/2-x,+z,1/2-y
-z,1/2+y,1/2-x
1/2-z,1/2+y,-x
1/2-z,+y,1/2-x
+x,1/2-y,1/2-z
1/2+x,1/2-y,-z
1/2+x,-y,1/2-z
+z,1/2-x,1/2-y
1/2+z,1/2-x,-y
1/2+z,-x,1/2-y
+y,1/2-z,1/2-x
1/2+y,1/2-z,-x
1/2+y,-z,1/2-x
-y,1/2-x,1/2+z
1/2-y,1/2-x,+z
1/2-y,-x,1/2+z
-x,1/2-z,1/2+y
1/2-x,1/2-z,+y
1/2-x,-z,1/2+y
-z,1/2-y,1/2+x
1/2-z,1/2-y,+x
1/2-z,-y,1/2+x
-x,1/2+y,1/2-z
1/2-x,1/2+y,-z
1/2-x,+y,1/2-z
-z,1/2+x,1/2-y
1/2-z,1/2+x,-y
1/2-z,+x,1/2-y
-y,1/2+z,1/2-x
1/2-y,1/2+z,-x
1/2-y,+z,1/2-x
+y,1/2+x,1/2+z
1/2+y,1/2+x,+z
1/2+y,+x,1/2+z
+x,1/2+z,1/2+y
1/2+x,1/2+z,+y
1/2+x,+z,1/2+y
+z,1/2+y,1/2+x
1/2+z,1/2+y,+x
1/2+z,+y,1/2+x
-x,1/2-y,1/2+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+z
-z,1/2-x,1/2+y
1/2-z,1/2-x,+y
1/2-z,-x,1/2+y
-y,1/2-z,1/2+x
1/2-y,1/2-z,+x
1/2-y,-z,1/2+x
+y,1/2-x,1/2-z
1/2+y,1/2-x,-z
1/2+y,-x,1/2-z
+x,1/2-z,1/2-y
1/2+x,1/2-z,-y
1/2+x,-z,1/2-y
+z,1/2-y,1/2-x
1/2+z,1/2-y,-x
1/2+z,-y,1/2-x

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li1 Li 0.5 0.3188(4) 0.0124(12) 0.6811(4) 0.0716(31)
P1 P 1.0 0.5 0.5 0.5 0.0214()
S1 S 1.0 0.119961(1) -0.119961(1) 0.619961(1) 0.0392(7)
S2 S 0.553(10) 0.0 0.0 0.0 0.03615(11)
S2 Cl 0.447(10) 0.0 0.0 0.0 0.03615(11)
S3 Cl 0.553(10) 0.75 0.75 0.75 0.03183(11)
S3 S 0.447(10) 0.75 0.75 0.75 0.03183(11)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
