Layered Mixed-Anion Chalcohalides Pb4Sb4Q9Cl2 (Q = S, Se): Puckered 2D Frameworks, Indirect Band Gaps, and Low Thermal Conductivity
Huang, Yen-Han; Chen, Guan-Ruei; Lee, Chi-Shen; Dalton Transactions  (2026) –; doi:10.1039/D6DT00115G

data_7720887
_publ_section_title
;
 Layered mixed-anion chalcohalides
 Pb<sub>4</sub>Sb<sub>4</sub>Q<sub>9</sub>Cl<sub>2</sub> (Q = S, Se):
 puckered 2D frameworks, indirect band gaps, and low thermal conductivity.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7381
_journal_page_last               7391
_journal_paper_doi               10.1039/d6dt00115g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Cl2 Pb4 Sb4 Se9'
_chemical_formula_weight         2097.30
_chemical_melting_point          793
_chemical_name_systematic        Pb4Sb4Se9Cl2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.25505/fiz.icsd.cc2qd1x3
_audit_update_record
;
2026-03-19 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.398(6)
_cell_length_b                   16.093(7)
_cell_length_c                   4.1760(19)
_cell_measurement_reflns_used    1044
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.83
_cell_volume                     1034.8(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4700
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.83
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Bruker Mo microfocus source'
_exptl_absorpt_coefficient_mu    53.618
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.41
_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    6.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_recrystallization_method 'Solid State Reaction'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.936
_refine_diff_density_min         -3.290
_refine_ls_extinction_coef       0.00106(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+35.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                894
_reflns_number_total             1044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d6dt00115g2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7720886--7720887.cif.'
_cod_original_cell_volume        1034.8(7)
_cod_database_code               7720887