Semiconductor-to-semimetal transition on Te doping in a new semiconducting material Ba<sub>2.75</sub>Pb<sub>1.1</sub>Sb<sub>4.1</sub>Se<sub>10</sub>.
Swati, ?; Jana, Subhendu; Barman, Sayani; Yadav, Sweta; Prakash, Jai; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13459–13471; doi:10.1039/d5dt01185j

data_7719308
_publ_section_title
;
 Semiconductor-to-semimetal transition on Te doping in a new
 semiconducting material
 Ba<sub>2.75</sub>Pb<sub>1.1</sub>Sb<sub>4.1</sub>Se<sub>10</sub>.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13459
_journal_page_last               13471
_journal_paper_doi               10.1039/d5dt01185j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ba2.75 Pb1.16 Sb4.09 Se10'
_chemical_formula_weight         1906.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-07-28 deposited with the CCDC.	2025-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.797(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1730(7)
_cell_length_b                   8.5365(7)
_cell_length_c                   27.741(3)
_cell_measurement_reflns_used    40975
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     2140.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    36.161
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.1594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.916
_exptl_crystal_description       needle
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.043
_refine_diff_density_max         3.531
_refine_diff_density_min         -2.048
_refine_diff_density_rms         0.421
_refine_ls_extinction_coef       0.000139(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0385
_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/[\s^2^(Fo^2^)+29.0261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4663
_reflns_number_total             5492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01185j2.cif
_cod_data_source_block           Ba2_7Pb1_1Sb4_1Se10
_cod_depositor_comments          'Adding full bibliography for 7719308.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719308
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   multi-scan
_shelx_res_checksum              7858
_shelx_hkl_checksum              96193