Emerging lead-free all inorganic perovskite single crystals K<sub>7</sub>Bi<sub>3</sub>X<sub>16</sub> (X = Cl, Br) toward photodetector application.
Yang, Wenjian; Zhang, Jingshen; Xiong, Hui; Lan, Jing; Yuan, Songyang; Zhan, Mengdi; Tan, Ziyu; Li, Wenzhe; Fan, Jiandong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6609–6617; doi:10.1039/d3dt03872f

data_7715450
_publ_section_title
;
 Emerging lead-free all inorganic perovskite single crystals
 K<sub>7</sub>Bi<sub>3</sub>X<sub>16</sub> (X = Cl, Br) toward
 photodetector application.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6609
_journal_page_last               6617
_journal_paper_doi               10.1039/d3dt03872f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.17(Bi18 Br96 K42)'
_chemical_formula_sum            'Bi3 Br16 K7'
_chemical_formula_weight         2179.20
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.4181(4)
_cell_length_b                   13.4181(4)
_cell_length_c                   34.9412(12)
_cell_measurement_reflns_used    4668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7190
_cell_measurement_theta_min      1.8380
_cell_volume                     5448.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -39.00   0.00   0.50   36.00    --   14.73 -15.00  60.00   78
  2  \w     12.00  69.00   0.50   36.00    --   14.73-125.00  90.00  114
  3  \w     -1.00  59.00   0.50   36.00    --   14.73-108.00-101.00  120
  4  \w    -20.00   5.00   0.50   36.00    --  -15.91 -47.00-129.00   50
  5  \w    -45.00 -13.00   0.50   36.00    --   14.73 -22.00-141.00   64
  6  \w     57.00  82.00   0.50   36.00    --   14.73  61.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271656000
_diffrn_orient_matrix_UB_12      -0.0366451000
_diffrn_orient_matrix_UB_13      0.0158758000
_diffrn_orient_matrix_UB_21      0.0320165000
_diffrn_orient_matrix_UB_22      0.0466788000
_diffrn_orient_matrix_UB_23      0.0126491000
_diffrn_orient_matrix_UB_31      -0.0442883000
_diffrn_orient_matrix_UB_32      0.0141962000
_diffrn_orient_matrix_UB_33      -0.0005935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            17993
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.142
_diffrn_reflns_theta_min         1.752
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    32.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.985
_exptl_crystal_description       block
_exptl_crystal_F_000             5652
_refine_diff_density_max         1.393
_refine_diff_density_min         -2.744
_refine_diff_density_rms         0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2497
_reflns_number_total             3867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03872f2.cif
_cod_data_source_block           exp_1745_ywj_k7bi3br16
_cod_depositor_comments
'Adding full bibliography for 7715449--7715450.cif.'
_cod_original_cell_volume        5448.2(4)
_cod_database_code               7715450
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'K Bi Br'
_diffrn_oxdiff_digest_frames
;
015887e9e4a11ee6d1e0f81a54c6dd23b00086485b7
;
_diffrn_oxdiff_digest_hkl
;
01555142f7369471127fdb6d1033fe15d0bd4b
;
_reflns_odcompleteness_completeness 97.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              83441
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.299
_oxdiff_exptl_absorpt_empirical_full_min 0.317