# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2367489'
loop_
_audit_author_name
_audit_author_address
'Guowei Li'
;Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi2 Ni3 Se2'
_chemical_formula_sum            'Bi2 Ni3 Se2'
_chemical_formula_weight         752.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   11.1858(5)
_cell_length_b                   8.1601(5)
_cell_length_c                   8.0756(5)
_cell_angle_alpha                90
_cell_angle_beta                 133.230(3)
_cell_angle_gamma                90
_cell_volume                     537.07(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      27.455
_cell_measurement_theta_min      3.462
_shelx_estimated_absorpt_T_max   0.041
_shelx_estimated_absorpt_T_min   0.030
_exptl_absorpt_coefficient_mu    89.024
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1354 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.2415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    9.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6173
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.463
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                628
_reflns_number_total             651
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.214
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.558
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.081
_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)+(0.0681P)²+4.1180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Bi1 Bi 0.24931(7) 0.500000 0.24327(10) 0.0179(2) Uani 1 2 d S T P . .
Bi2 Bi 0.28285(7) 0.500000 0.79880(11) 0.0192(2) Uani 1 2 d S T P . .
Se1 Se 0.47286(12) 0.21827(15) 0.69044(19) 0.0183(3) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.2265(2) 1.000000 0.0202(4) Uani 1 2 d S T P . .
Ni1 Ni 0.4816(2) 0.500000 0.7095(4) 0.0224(5) Uani 1 2 d S T P . .
Ni2 Ni 0.750000 0.250000 1.000000 0.0202(5) Uani 1 2 d S . P . .


_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
Bi1 Ni3 2.7475(13) 7_556 ?
Bi1 Ni3 2.7475(13) 3_454 ?
Bi1 Ni1 2.743(2) . ?
Bi1 Ni1 2.7631(17) 5_666 ?
Bi1 Ni2 2.8359(4) 3_454 ?
Bi1 Ni2 2.8359(4) 2_656 ?
Bi2 Bi2 3.5404(12) 5_667 ?
Bi2 Ni3 2.8483(15) 5_667 ?
Bi2 Ni3 2.8483(15) . ?
Bi2 Ni1 2.7671(17) . ?
Bi2 Ni1 2.894(2) 5_667 ?
Bi2 Ni2 2.7847(4) 3_455 ?
Bi2 Ni2 2.7847(4) 2_657 ?
Se1 Ni3 2.3036(11) . ?
Se1 Ni1 2.3017(12) . ?
Se1 Ni2 2.3045(11) . ?
Ni3 Ni2 2.80299(17) . ?
Ni3 Ni2 2.80299(18) 2_657 ?

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
Ni3 Bi1 Ni3 84.57(6) 7_556 3_454 ?
Ni3 Bi1 Ni1 125.10(4) 7_556 5_666 ?
Ni3 Bi1 Ni1 125.10(4) 3_454 5_666 ?
Ni3 Bi1 Ni2 60.243(19) 7_556 2_656 ?
Ni3 Bi1 Ni2 118.15(3) 3_454 2_656 ?
Ni3 Bi1 Ni2 118.15(3) 7_556 3_454 ?
Ni3 Bi1 Ni2 60.243(19) 3_454 3_454 ?
Ni1 Bi1 Ni3 121.65(3) . 7_556 ?
Ni1 Bi1 Ni3 121.65(3) . 3_454 ?
Ni1 Bi1 Ni1 83.83(6) . 5_666 ?
Ni1 Bi1 Ni2 120.09(2) . 3_454 ?
Ni1 Bi1 Ni2 64.91(3) 5_666 2_656 ?
Ni1 Bi1 Ni2 120.09(2) . 2_656 ?
Ni1 Bi1 Ni2 64.91(3) 5_666 3_454 ?
Ni2 Bi1 Ni2 92.004(16) 2_656 3_454 ?
Ni3 Bi2 Bi2 51.58(3) 5_667 5_667 ?
Ni3 Bi2 Bi2 51.57(3) . 5_667 ?
Ni3 Bi2 Ni3 103.15(5) . 5_667 ?
Ni3 Bi2 Ni1 66.30(2) 5_667 5_667 ?
Ni3 Bi2 Ni1 66.30(2) . 5_667 ?
Ni1 Bi2 Bi2 49.70(4) 5_667 5_667 ?
Ni1 Bi2 Bi2 52.92(5) . 5_667 ?
Ni1 Bi2 Ni3 67.99(3) . 5_667 ?
Ni1 Bi2 Ni3 67.99(3) . . ?
Ni1 Bi2 Ni1 102.62(5) . 5_667 ?
Ni1 Bi2 Ni2 127.06(2) . 3_455 ?
Ni1 Bi2 Ni2 127.06(2) . 2_657 ?
Ni2 Bi2 Bi2 96.37(2) 2_657 5_667 ?
Ni2 Bi2 Bi2 96.37(2) 3_455 5_667 ?
Ni2 Bi2 Ni3 130.01(3) 2_657 5_667 ?
Ni2 Bi2 Ni3 59.670(17) 2_657 . ?
Ni2 Bi2 Ni3 59.670(17) 3_455 5_667 ?
Ni2 Bi2 Ni3 130.01(3) 3_455 . ?
Ni2 Bi2 Ni1 63.87(2) 3_455 5_667 ?
Ni2 Bi2 Ni1 63.87(2) 2_657 5_667 ?
Ni2 Bi2 Ni2 94.206(16) 3_455 2_657 ?
Ni3 Se1 Ni2 74.93(4) . . ?
Ni1 Se1 Ni3 85.99(8) . . ?
Ni1 Se1 Ni2 81.45(6) . . ?
Bi1 Ni3 Bi1 95.43(6) 7_556 3_546 ?
Bi1 Ni3 Bi2 170.52(5) 7_556 5_667 ?
Bi1 Ni3 Bi2 93.893(14) 3_546 5_667 ?
Bi1 Ni3 Bi2 93.893(14) 7_556 . ?
Bi1 Ni3 Bi2 170.52(6) 3_546 . ?
Bi1 Ni3 Ni2 124.75(5) 3_546 2_657 ?
Bi1 Ni3 Ni2 61.441(16) 7_556 2_657 ?
Bi1 Ni3 Ni2 124.75(5) 7_556 . ?
Bi1 Ni3 Ni2 61.441(16) 3_546 . ?
Bi2 Ni3 Bi2 76.85(5) 5_667 . ?
Se1 Ni3 Bi1 83.66(4) 2_657 3_546 ?
Se1 Ni3 Bi1 83.66(4) . 7_556 ?
Se1 Ni3 Bi1 94.07(4) . 3_546 ?
Se1 Ni3 Bi1 94.07(4) 2_657 7_556 ?
Se1 Ni3 Bi2 88.68(5) 2_657 5_667 ?
Se1 Ni3 Bi2 93.96(5) . 5_667 ?
Se1 Ni3 Bi2 88.68(5) . . ?
Se1 Ni3 Bi2 93.96(5) 2_657 . ?
Se1 Ni3 Se1 176.64(11) . 2_657 ?
Se1 Ni3 Ni2 127.74(2) . 2_657 ?
Se1 Ni3 Ni2 52.55(2) 2_657 2_657 ?
Se1 Ni3 Ni2 127.74(2) 2_657 . ?
Se1 Ni3 Ni2 52.55(2) . . ?
Ni2 Ni3 Bi2 114.05(5) . . ?
Ni2 Ni3 Bi2 59.04(2) 2_657 . ?
Ni2 Ni3 Bi2 59.04(2) . 5_667 ?
Ni2 Ni3 Bi2 114.05(5) 2_657 5_667 ?
Ni2 Ni3 Ni2 172.17(8) . 2_657 ?
Bi1 Ni1 Bi1 96.17(6) . 5_666 ?
Bi1 Ni1 Bi2 85.90(6) 5_666 5_667 ?
Bi1 Ni1 Bi2 177.92(7) . 5_667 ?
Bi1 Ni1 Bi2 163.28(9) 5_666 . ?
Bi1 Ni1 Bi2 100.54(6) . . ?
Bi2 Ni1 Bi2 77.38(5) . 5_667 ?
Se1 Ni1 Bi1 90.08(5) . 5_666 ?
Se1 Ni1 Bi1 87.21(6) 6_565 . ?
Se1 Ni1 Bi1 90.08(5) 6_565 5_666 ?
Se1 Ni1 Bi1 87.21(6) . . ?
Se1 Ni1 Bi2 90.73(5) . . ?
Se1 Ni1 Bi2 92.80(6) 6_565 5_667 ?
Se1 Ni1 Bi2 90.73(5) 6_565 . ?
Se1 Ni1 Bi2 92.80(6) . 5_667 ?
Se1 Ni1 Se1 174.40(12) . 6_565 ?
Bi1 Ni2 Bi1 180.0 3_546 5_666 ?
Bi2 Ni2 Bi1 93.365(13) 3_545 5_666 ?
Bi2 Ni2 Bi1 93.365(13) 5_667 3_546 ?
Bi2 Ni2 Bi1 86.635(13) 5_667 5_666 ?
Bi2 Ni2 Bi1 86.635(13) 3_545 3_546 ?
Bi2 Ni2 Bi2 180.0 5_667 3_545 ?
Bi2 Ni2 Ni3 118.71(4) 3_545 . ?
Bi2 Ni2 Ni3 118.71(4) 5_667 7_657 ?
Bi2 Ni2 Ni3 61.29(4) 5_667 . ?
Bi2 Ni2 Ni3 61.29(4) 3_545 7_657 ?
Se1 Ni2 Bi1 91.76(3) . 3_546 ?
Se1 Ni2 Bi1 88.24(3) . 5_666 ?
Se1 Ni2 Bi1 88.24(3) 7_657 3_546 ?
Se1 Ni2 Bi1 91.76(3) 7_657 5_666 ?
Se1 Ni2 Bi2 95.64(3) . 5_667 ?
Se1 Ni2 Bi2 84.36(3) . 3_545 ?
Se1 Ni2 Bi2 95.64(3) 7_657 3_545 ?
Se1 Ni2 Bi2 84.36(3) 7_657 5_667 ?
Se1 Ni2 Se1 180.0 7_657 . ?
Se1 Ni2 Ni3 52.52(3) 7_657 7_657 ?
Se1 Ni2 Ni3 52.52(3) . . ?
Se1 Ni2 Ni3 127.48(3) 7_657 . ?
Se1 Ni2 Ni3 127.48(3) . 7_657 ?
Ni3 Ni2 Bi1 121.68(3) 7_657 3_546 ?
Ni3 Ni2 Bi1 121.68(3) . 5_666 ?
Ni3 Ni2 Bi1 58.32(3) 7_657 5_666 ?
Ni3 Ni2 Bi1 58.32(3) . 3_546 ?
Ni3 Ni2 Ni3 180.0 . 7_657 ?

_olex2_submission_special_instructions 'No special instructions were received'
