Synthesis, Crystal Chemistry, and Semiconducting Properties of A3B14Se24 (A = Sn/Pb; B = In/Sb/Bi) with Step-Layered NaCl(111)-Type Slabs Interleaved by NaCl(100)-Type Ribbons
Chen, Guan-Ruei; Xiaoa, Wan-Zhen; Huang, Yen-Han; Yang, Chia-Wei; Lee, Chi-Shen; Dalton Transactions  (2026) –; doi:10.1039/D5DT02970H

data_7720771
_publ_section_title
;
 Synthesis, crystal chemistry, and semiconducting properties of
 A<sub>3</sub>B<sub>14</sub>Se<sub>24</sub> (A = Sn/Pb; B = In/Sb/Bi) with
 step-layered NaCl(111)-type slabs interleaved with NaCl(100)-type
 ribbons.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6825
_journal_page_last               6834
_journal_paper_doi               10.1039/d5dt02970h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'In2.5 Pb1.5 Sb4.5 Se12'
_chemical_formula_weight         2093.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.25505/fiz.icsd.cc2qds31
_audit_update_record
;
2025-12-10 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.615(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.258(5)
_cell_length_b                   4.0114(6)
_cell_length_c                   16.939(3)
_cell_measurement_reflns_used    3866
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      32.0664
_cell_measurement_theta_min      2.8896
_cell_volume                     2192.7(6)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13450
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Bruker Mo microfocus source'
_exptl_absorpt_coefficient_mu    39.409
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            grey-black
_exptl_crystal_density_diffrn    6.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3532
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.913
_refine_diff_density_min         -6.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0108P)^2^+230.4960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2025
_reflns_number_total             2537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt02970h2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7720771--7720774.cif.'
_cod_original_formula_sum        'In2.50 Pb1.50 Sb4.50 Se12'
_cod_database_code               7720771