# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2533501'
loop_
_audit_author_name
_audit_author_address
'ShaoWei Sun'
;Henan University of Technology
China
;
_audit_update_record             
;
2026-02-26 deposited with the CCDC.	2026-05-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SYMM001_VESTA_phase_1       
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: This CIF corresponds to a computationally predicted/DFT-optimized structure and is not derived from X-ray diffraction refinement; therefore, experimental diffraction/refinement metadata (e.g., diffrn and refinement fields, structure factors) and geometry tables are not available, and the associated checkCIF alerts arise from missing experimental information rather than problems with the structural model.
;
# Added during the CSD deposition process: Thursday 26 February 2026 07:12 AM
# end Validation Reply Form


_chemical_name_common            1:I4/mmm(139)
_cell_length_a                   2.707150
_cell_length_b                   2.707150
_cell_length_c                   9.111374
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     66.774183
_space_group_name_H-M_alt        I4/mmm
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Li1 1.0 0.000000 0.000000 0.231770 Uiso ? Li
Li2 1.0 0.500000 0.500000 0.268230 Uiso ? Li
Li3 1.0 0.500000 0.500000 0.731770 Uiso ? Li
Li4 1.0 0.000000 0.000000 0.768230 Uiso ? Li
Y1 1.0 0.500000 0.500000 0.000000 Uiso ? Y
Y2 1.0 0.000000 0.000000 0.500000 Uiso ? Y
H1 1.0 0.500000 0.000000 0.154840 Uiso ? H
H2 1.0 0.000000 0.000000 0.929700 Uiso ? H
H3 1.0 0.000000 0.000000 0.070300 Uiso ? H
H4 1.0 0.500000 0.000000 0.845160 Uiso ? H
H5 1.0 0.000000 0.500000 0.154840 Uiso ? H
H6 1.0 0.000000 0.500000 0.845160 Uiso ? H
H7 1.0 0.000000 0.500000 0.654840 Uiso ? H
H8 1.0 0.500000 0.500000 0.429700 Uiso ? H
H9 1.0 0.500000 0.500000 0.570300 Uiso ? H
H10 1.0 0.000000 0.500000 0.345160 Uiso ? H
H11 1.0 0.500000 0.000000 0.654840 Uiso ? H
H12 1.0 0.500000 0.000000 0.345160 Uiso ? H
_chemical_name_systematic        Li2YH6
_chemical_formula_sum            'Li2 Y H6'
