# Supplementary Information (SI) for RSC Mechanochemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_MgZrCl6
_database_code_depnum_ccdc_archive 'CCDC 2421152'
loop_
_audit_author_name
_audit_author_address
'Christopher Rom'
;National Renewable Energy Laboratory
United States of America
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_MgZrCl6             
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: atoms refined isotropically
;
_vrf_GEOM001_MgZrCl6             
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: inorganic compound. not needed
;
_vrf_GEOM002_MgZrCl6             
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: inorganic compound. not needed
;
_vrf_GEOM003_MgZrCl6             
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: inorganic compound. not needed
;
_vrf_GEOM006_MgZrCl6             
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: inorganic compound. not needed
;
_vrf_GEOM007_MgZrCl6             
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: inorganic compound. not needed
;
_vrf_GEOM008_MgZrCl6             
;
PROBLEM: _geom_angle is missing
RESPONSE: inorganic compound. not needed
;
# Added during the CSD deposition process: Monday 03 February 2025 05:18 AM
# end Validation Reply Form

_chemical_name_mineral           MgZrCl6
_cell_length_a                   6.35966(3)
_cell_length_b                   6.35966(3)
_cell_length_c                   11.84308(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     414.823(6)
_exptl_crystal_density_diffrn    2.62803
_symmetry_cell_setting           hexagonal
_space_group_IT_number           163
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_measurement_reflns_used    1784
_diffrn_reflns_number            1784
_diffrn_ambient_temperature      295(1)
_cell_measurement_temperature    295(1)
_cell_measurement_theta_min      4
_cell_measurement_theta_max      90
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  0.0
_exptl_crystal_description       powder
_diffrn_measurement_device_type  synchrotron

_chemical_formula_sum            'Cl6 Mg Zr'
_chemical_formula_moiety         'Cl6 Mg Zr'
_chemical_formula_weight         328.25
_cell_formula_units_Z            2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-y, -x, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, z+1/2 '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'-x, -x+y, z+1/2 '
'x, x-y, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zr1 Zr 2 0.6666667 0.3333333 0.75 1 2.68(4)
Mg1 Mg 2 0 0 0.75 1 1
Cl1 Cl 12 0.3376(4) 0.3125(4) 0.62986(11) 1 1.68(3)

_chemical_name_systematic        'magnesium zirconium chloride'
_exptl_crystal_colour            colorless
_exptl_crystal_recrystallization_method powder
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
