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_7715449
_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         '0.06(Bi54 Cl288 K126)'
_chemical_formula_sum            'Bi3 Cl16 K7'
_chemical_formula_weight         1467.84
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-23
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_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            18
_cell_length_a                   12.8086(3)
_cell_length_b                   12.8086(3)
_cell_length_c                   100.294(3)
_cell_measurement_reflns_used    5230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9500
_cell_measurement_theta_min      1.8750
_cell_volume                     14249.8(6)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (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 0.973
_diffrn_measured_fraction_theta_max 0.920
_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     22.00  54.00   0.50   40.50    --  -15.91  32.00-143.00   64
  2  \w     -6.00  28.00   0.50   40.50    --   14.73  32.00-143.00   68
  3  \w     15.00  64.00   0.50   40.50    --   14.73-125.00  90.00   98
  4  \w     13.00  69.00   0.50   40.50    --   14.73-125.00 120.00  112
  5  \w    -46.00 -14.00   0.50   40.50    --  -15.91 -32.00  57.00   64
;
_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      -0.0235913000
_diffrn_orient_matrix_UB_12      0.0025325000
_diffrn_orient_matrix_UB_13      -0.0063141000
_diffrn_orient_matrix_UB_21      -0.0577217000
_diffrn_orient_matrix_UB_22      -0.0471234000
_diffrn_orient_matrix_UB_23      0.0019547000
_diffrn_orient_matrix_UB_31      -0.0142005000
_diffrn_orient_matrix_UB_32      0.0431910000
_diffrn_orient_matrix_UB_33      0.0025103000
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       99
_diffrn_reflns_limit_l_min       -121
_diffrn_reflns_number            11973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.159
_diffrn_reflns_theta_min         1.880
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09402
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.079
_exptl_crystal_description       plate
_exptl_crystal_F_000             11772
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.000069(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2525
_reflns_number_total             3252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03872f2.cif
_cod_data_source_block           exp_1930_ywj_k7bi3cl16
_cod_depositor_comments
'Adding full bibliography for 7715449--7715450.cif.'
_cod_original_cell_volume        14249.8(8)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7715449
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'K Bi Cl'
_diffrn_oxdiff_digest_frames
;
01b0d99ba876a22e1fbc5e22878c9fef7601700e6bf
;
_diffrn_oxdiff_digest_hkl
;
01e3c473650d06198ba813ec8fb0ea0e12553a
;
_reflns_odcompleteness_completeness 95.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              673
_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 5.982
_oxdiff_exptl_absorpt_empirical_full_min 0.389