# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_V1221bak133bak0_phase_1
_audit_block_doi                 10.5517/ccdc.csd.cc2hzr3c
_database_code_depnum_ccdc_archive 'CCDC 2323453'
loop_
_audit_author_name
_audit_author_address
xiao
;School of Physical Science and Technology, SouthwestJiaotongUniversity, Chengdu, China
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;

# Information for phase 1
_pd_block_id                     
2024-01-04T14:58|V1221.bak133.bak0|phase_1|xiao

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?





#==============================================================================

# 8. Phase information from GSAS-II



# phase info for from E:/GSAS/GSASs/GSAS/1221/ThCrSiC1221.cif follows
_pd_phase_name                   'from E:/GSAS/GSASs/GSAS/1221/ThCrSiC1221.cif'
_cell_measurement_temperature    300.0
_cell_length_a                   4.1008
_cell_length_b                   4.1008
_cell_length_c                   5.415
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     91.062
_exptl_crystal_density_diffrn    7.3325
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m m m'
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,y,z
6 -y,-x,z
7 x,-y,z
8 y,x,z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 x,-y,-z
14 y,x,-z
15 -x,y,-z
16 -y,-x,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Th Th 0.00000 0.00000 0.00000 1.0000 Uiso 0.0002 1
Si1 Si 0.50000 0.50000 0.22790 1.0000 Uiso 0.0053 2
V1 V 0.00000 0.50000 0.50000 1.0000 Uiso 0.0084 2
C1 C 0.00000 0.00000 0.50000 1.0000 Uiso 0.0239 1

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
C 1 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6648
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Si 2 6.2915 3.0353 1.9891 1.541 2.4386 32.3337 0.6785 81.6937 1.1407 0.4151
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Th 1 35.5645 23.4219 12.7473 4.807 0.5634 3.462 17.8309 99.1722 13.4314 1.031
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
V 2 10.2971 7.3511 2.0703 2.0571 6.8657 0.4385 26.8938 102.478 1.2199 -0.0443
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            1
_chemical_formula_sum            'C Si2 Th V2'
_chemical_formula_weight         402.11

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si1 2.46816 1_555 9_665 yes
Si1 V1 2.5249 1_555 1_555 yes
Si1 V1 2.5249 1_555 1_655 yes
Si1 V1 2.5249 1_555 2_655 yes
Si1 V1 2.5249 1_555 2_665 yes
V1 Si1 2.5249 1_555 1_455 yes
V1 Si1 2.5249 1_555 1_555 yes
V1 Si1 2.5249 1_555 9_566 yes
V1 Si1 2.5249 1_555 9_666 yes
V1 C1 2.0504 1_555 1_555 yes
V1 C1 2.0504 1_555 1_565 yes
C1 V1 2.0504 1_555 1_545 yes
C1 V1 2.0504 1_555 1_555 yes
C1 V1 2.0504 1_555 2_555 yes
C1 V1 2.0504 1_555 2_655 yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 V1 C1 180 1_555 1_555 1_565 yes
V1 C1 V1 180 1_545 1_555 1_555 yes
V1 C1 V1 90 1_545 1_555 2_555 yes
V1 C1 V1 90 1_555 1_555 2_555 yes
V1 C1 V1 90 1_545 1_555 2_655 yes
V1 C1 V1 90 1_555 1_555 2_655 yes
V1 C1 V1 180 2_555 1_555 2_655 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 16
    Coefficients:  0:0:C(2,0) = -0.7124; 0:0:C(4,0) = -0.1360; 
    0:0:C(4,4) = -0.1173; 0:0:C(6,0) = -0.4517; 0:0:C(6,4) = -0.8239; 
    0:0:C(8,0) = 1.0190; 0:0:C(8,4) = 0.2806; 0:0:C(8,8) = -0.1244; 
    0:0:C(10,0) = 0.5824; 0:0:C(10,4) = 0.1694; 0:0:C(10,8) = -0.0771; 
    0:0:C(12,0) = -2.4151; 0:0:C(12,4) = 0.3273; 0:0:C(12,8) = -0.2539; 
    0:0:C(12,12) = 0.2395; 0:0:C(14,0) = -0.2415; 0:0:C(14,4) = -0.2964; 
    0:0:C(14,8) = -1.1853; 0:0:C(14,12) = 1.0634; 0:0:C(16,0) = 1.6914; 
    0:0:C(16,4) = 0.3501; 0:0:C(16,8) = 2.1180; 0:0:C(16,12) = -1.3400; 
    0:0:C(16,16) = 0.7832; 
;
