Novel lead-free bismuth-based perovskite-like (BrC5H13N)3Bi2Br9: synthesis, structural investigations and optoelectronic properties
Ben Elhaj, Yassine; Hajlaoui, Fadhel; Karoui, Karim; Allain, Magali; Mercier, Nicolas; Kozma, Erika; Botta, Chiara; Zouari, Nabil; RSC Advances 15 (2025) 12834–12842; doi:10.1039/D5RA01714A

data_7250299
_publ_section_title
;
 Novel lead-free bismuth-based perovskite-like (BrC5H13N)3Bi2Br9:
 synthesis, structural investigations and optoelectronic properties
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              12834
_journal_page_last               12842
_journal_paper_doi               10.1039/D5RA01714A
_journal_volume                  15
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Bi2 Br9, 3(C5 H13 Br N)'
_chemical_formula_sum            'C15 H39 Bi2 Br12 N3'
_chemical_formula_weight         1638.37
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-10-26T11:22:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-03-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1942(6)
_cell_length_b                   11.9957(13)
_cell_length_c                   35.471(2)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      76.466
_cell_measurement_theta_min      3.855
_cell_volume                     3912.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            17189
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        76.663
_diffrn_reflns_theta_max         76.662
_diffrn_reflns_theta_min         2.491
_exptl_absorpt_coefficient_mu    31.91
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.782
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.281
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.178(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1447
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                7071
_reflns_number_total             7995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01714a2.cif
_cod_data_source_block           nz-brethylbibr5-295k_auto
_cod_original_cell_volume        3912.1(6)
_cod_database_code               7250299
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              10909