# 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_NbTiSe4
_database_code_depnum_ccdc_archive 'CCDC 2516559'
loop_
_audit_author_name
_audit_author_address
'Teresa Lee'
;Princeton University
United States of America
;
_audit_update_record             
;
2025-12-16 deposited with the CCDC.	2026-05-27 downloaded from the CCDC.
;

_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Nb0.5 Se2 Ti0.5'
_chemical_formula_sum            'Nb0.50 Se2 Ti0.50'
_chemical_formula_weight         228.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   3.50200(10)
_cell_length_b                   3.50200(10)
_cell_length_c                   6.1222(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     65.023(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      30.451
_cell_measurement_theta_min      3.328
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.550
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0745 before and 0.0375 after correction.
The Ratio of minimum to maximum transmission is 0.8248.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    5.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             100
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0077
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.449
_diffrn_reflns_theta_min         3.328
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                94
_reflns_number_total             97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0133
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+0.1924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Nb1, Ti1}
2. Uiso/Uaniso restraints and constraints
Uanis(Nb1) = Uanis(Ti1)
3. Others
 Fixed Sof: Nb1(0.041667) Ti1(0.041667)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.333333 0.666667 0.23811(8) 0.01104(16) Uani 1 6 d S T P . .
Nb1 Nb 0.000000 1.000000 0.500000 0.0178(2) Uani 0.5 12 d S T P A 1
Ti1 Ti 0.000000 1.000000 0.500000 0.0178(2) Uani 0.5 12 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Nb1 2.5804(3) 1_545 ?
Se1 Nb1 2.5804(3) 1_655 ?
Se1 Nb1 2.5804(3) . ?
Se1 Ti1 2.5804(3) . ?

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_3
_geom_angle_publ_flag
Nb1 Se1 Nb1 85.463(13) . 1_655 ?
Nb1 Se1 Nb1 85.463(13) . 1_545 ?
Nb1 Se1 Nb1 85.463(13) 1_655 1_545 ?
Ti1 Se1 Nb1 85.463(13) . 1_655 ?
Se1 Nb1 Se1 85.464(13) 7_576 7_566 ?
Se1 Nb1 Se1 94.536(13) 7_676 1_565 ?
Se1 Nb1 Se1 94.536(13) 1_455 7_566 ?
Se1 Nb1 Se1 94.536(13) 7_576 1_565 ?
Se1 Nb1 Se1 180.0 7_676 1_455 ?
Se1 Nb1 Se1 180.0 7_576 . ?
Se1 Nb1 Se1 85.464(13) . 1_565 ?
Se1 Nb1 Se1 85.464(13) 7_576 7_676 ?
Se1 Nb1 Se1 85.464(13) 1_455 1_565 ?
Se1 Nb1 Se1 94.536(13) . 7_676 ?
Se1 Nb1 Se1 94.536(13) . 7_566 ?
Se1 Nb1 Se1 94.536(13) 7_576 1_455 ?
Se1 Nb1 Se1 180.0 1_565 7_566 ?
Se1 Nb1 Se1 85.464(13) . 1_455 ?
Se1 Nb1 Se1 85.464(13) 7_676 7_566 ?
Se1 Ti1 Se1 180.0 7_576 . ?
Se1 Ti1 Se1 94.536(13) 7_676 1_565 ?
Se1 Ti1 Se1 85.464(13) 7_676 7_566 ?
Se1 Ti1 Se1 85.464(13) 7_576 7_676 ?
Se1 Ti1 Se1 85.464(13) 7_576 7_566 ?
Se1 Ti1 Se1 94.536(13) . 7_676 ?
Se1 Ti1 Se1 180.0 1_565 7_566 ?
Se1 Ti1 Se1 94.536(13) 7_576 1_455 ?
Se1 Ti1 Se1 85.464(13) 1_455 1_565 ?
Se1 Ti1 Se1 85.464(13) . 1_455 ?
Se1 Ti1 Se1 94.536(13) . 7_566 ?
Se1 Ti1 Se1 180.0 7_676 1_455 ?
Se1 Ti1 Se1 94.536(13) 1_455 7_566 ?
Se1 Ti1 Se1 94.536(13) 7_576 1_565 ?
Se1 Ti1 Se1 85.464(13) . 1_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
