# Supplementary Information (SI) for Nanoscale.
# 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_Cr2SiC
_database_code_depnum_ccdc_archive 'CCDC 2489472'
loop_
_audit_author_name
_audit_author_address
'Xudong Wang'
;Ningbo Institute of Materials Technology  and Engineering
China
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_chemical_name_mineral           ?Cr2SiC?
_cell_length_a                   2.887481
_cell_length_b                   2.887481
_cell_length_c                   12.04082
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     86.94102
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
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
Si Si 2 0.3333333 0.6666667 0.75 0.8 1
C1 C 2 0 0 0 1 1
Cr1 Cr 4 0.3333333 0.6666667 0.09074942 1 1
_chemical_formula_sum            Cr2SiC
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2489474'
loop_
_audit_author_name
_audit_author_address
'Xudong Wang'
;Ningbo Institute of Materials Technology  and Engineering
China
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_chemical_name_mineral           ?Structure?
_cell_length_a                   3.196647
_cell_length_b                   3.196647
_cell_length_c                   12.37324
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     109.4973
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
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
Si Si 2 0.3333333 0.6666667 0.75 0.75 4.388999
C1 C 2 0 0 0 1 4.431426
Ta1 Ta 4 0.3333333 0.6666667 0.09582281 1 2.719324
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2489473'
loop_
_audit_author_name
_audit_author_address
'Xudong Wang'
;Ningbo Institute of Materials Technology  and Engineering
China
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_chemical_name_mineral           ?Structure?
_cell_length_a                   3.194889
_cell_length_b                   3.194889
_cell_length_c                   12.52034
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     110.6772
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
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
Si Si 2 0.3333333 0.6666667 0.75 0.7838864 1
C1 C 2 0 0 0 1 1
Nb1 Nb 4 0.3333333 0.6666667 0.09504177 1 1
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2489478'
loop_
_audit_author_name
_audit_author_address
'Xudong Wang'
;Ningbo Institute of Materials Technology  and Engineering
China
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   2.951173
_cell_length_b                   2.951173
_cell_length_c                   12.10425
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     91.29735
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
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
Si Si 2 0.3333333 0.6666667 0.75 0.91 1
C1 C 2 0 0 0 1 1
V1 V 4 0.3333333 0.6666667 0.09166112 1 1
####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2489475'
loop_
_audit_author_name
_audit_author_address
'Xudong Wang'
;Ningbo Institute of Materials Technology  and Engineering
China
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_chemical_name_mineral           ?Structure?
_cell_length_a                   3.13179
_cell_length_b                   3.13179
_cell_length_c                   22.56366
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     191.6573
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
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
Si Si 2 0.3333333 0.6666667 0.25 0.8415624 1
C1 C 2 0 0 0 1 1
C2 C 4 0 0 0.1087499 1 1
Ta1 Ta 4 0.3333333 0.6666667 0.05339289 1 1
Ta2 Ta 4 0.6666667 0.3333333 0.1627956 1 1
####################################################################### 
# 
# 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_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2489476'
loop_
_audit_author_name
_audit_author_address
'Xudong Wang'
;Ningbo Institute of Materials Technology  and Engineering
China
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_chemical_name_mineral           ?Ti2SiC?
_cell_length_a                   3.047202
_cell_length_b                   3.047202
_cell_length_c                   12.80321
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     102.9561
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
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
C1 C 2 0 0 0 1 1
Si1 Si 2 0.3333333 0.6666667 0.75 1 1
Ti1 Ti 4 0.3333333 0.6666667 0.09368653 1 1
####################################################################### 
# 
# 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_Ti2SiN
_database_code_depnum_ccdc_archive 'CCDC 2489477'
loop_
_audit_author_name
_audit_author_address
'Xudong Wang'
;Ningbo Institute of Materials Technology  and Engineering
China
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_chemical_name_mineral           ?Ti2SiN?
_cell_length_a                   2.982516
_cell_length_b                   2.982516
_cell_length_c                   13.02917
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     100.372
_symmetry_space_group_name_H-M   P63/mmc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
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
Si Si 2 0.3333333 0.6666667 0.75 0.7442035 1
N1 N 2 0 0 0 1 1
Ti1 Ti 4 0.3333333 0.6666667 0.08796961 1 1
