# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_VESTA_phase_1
_audit_block_doi                 10.5517/ccdc.csd.cc2mpj2y
_database_code_depnum_ccdc_archive 'CCDC 2433750'
loop_
_audit_author_name
_audit_author_address
ganshili
;central south university
China
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;

_chemical_name_common            '"Co0.33 Mn0.33 Na0.65 Ni0.33 O2"'
_cell_length_a                   5.569(12)
_cell_length_b                   2.9266(8)
_cell_length_c                   6.038(14)
_cell_angle_alpha                90.000000
_cell_angle_beta                 112.17(4)
_cell_angle_gamma                90.000000
_cell_volume                     91.133217
_space_group_name_H-M_alt        'C 2/m'
_space_group_IT_number           12

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, 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
Na1 0.3300 1.008840 0.000000 0.515070 Uiso 0.010000 Na
Ni2 0.3330 0.000000 0.000000 0.000000 Uiso 0.010000 Ni
Fe3 0.3330 0.000000 0.000000 0.000000 Uiso 0.010000 Fe
Mn4 0.3330 0.000000 0.000000 0.000000 Uiso 0.010000 Mn
O5 1.0 0.281600 0.000000 0.221370 Uiso 0.010000 O
####################################################################### 
# 
# 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_CCDC1
_audit_block_doi                 10.25505/fiz.icsd.cc2mphqk
_database_code_depnum_ccdc_archive 'CCDC 2433739'
loop_
_audit_author_name
_audit_author_address
ganshili
;central south university
China
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;

_chemical_name_common            '"Fe0.33 Mn0.33 Na Ni0.33 O2"'
_cell_length_a                   2.97320(9)
_cell_length_b                   2.97320(9)
_cell_length_c                   16.0760(4)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     123.071334
_space_group_name_H-M_alt        'R -3 m'
_space_group_IT_number           166

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+2/3'

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
Na1 1.0 0.000000 0.000000 0.000000 Uiso 0.046100 Na
Ni2 0.3333 0.000000 0.000000 0.500000 Uiso 0.012900 Ni
Fe3 0.3333 0.000000 0.000000 0.500000 Uiso 0.012900 Fe
Mn4 0.3333 0.000000 0.000000 0.500000 Uiso 0.012900 Mn
O5 1.0 0.000000 0.000000 0.233820 Uiso 0.015100 O
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2455445'
loop_
_audit_author_name
_audit_author_address
ganshili
;central south university
China
;
_audit_update_record             
;
2025-05-30 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;

_chemical_name_common            '"Fe0.33 Mn0.33 Na Ni0.33 O2"'
_cell_length_a                   2.97748(7)
_cell_length_b                   2.97748(7)
_cell_length_c                   16.0328(3)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     123.094147
_space_group_name_H-M_alt        'R -3 m'
_space_group_IT_number           166

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+2/3'

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
Na1 1.0 0.000000 0.000000 0.000000 Uiso 0.031500 Na
Ni2 0.3333 0.000000 0.000000 0.500000 Uiso 0.016800 Ni
Fe3 0.3333 0.000000 0.000000 0.500000 Uiso 0.016800 Fe
Mn4 0.3333 0.000000 0.000000 0.500000 Uiso 0.016800 Mn
O5 1.0 0.000000 0.000000 0.233870 Uiso 0.018800 O
####################################################################### 
# 
# 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_CCDC3
_audit_block_doi                 10.25505/fiz.icsd.cc2mpj40
_database_code_depnum_ccdc_archive 'CCDC 2433752'
loop_
_audit_author_name
_audit_author_address
ganshili
;central south university
China
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;

_chemical_name_common            '"Fe0.33 Mn0.33 Na Ni0.33 O2"'
_cell_length_a                   2.97946(7)
_cell_length_b                   2.97946(7)
_cell_length_c                   16.0187(3)
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_volume                     123.149293
_space_group_name_H-M_alt        'R -3 m'
_space_group_IT_number           166

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+2/3'

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
Na1 0.9900 0.000000 0.000000 0.000000 Uiso 0.030000 Na
Ni2 0.3333 0.000000 0.000000 0.500000 Uiso 0.012900 Ni
Fe3 0.3333 0.000000 0.000000 0.500000 Uiso 0.012900 Fe
Mn4 0.3333 0.000000 0.000000 0.500000 Uiso 0.012900 Mn
O5 1.0 0.000000 0.000000 0.23283(17) Uiso 0.014200 O
K6 0.0100 0.000000 0.000000 0.000000 Uiso 0.030000 K
