The synthesis, structure and electronic properties of a lead-free hybrid inorganic‒organic double perovskite (MA)2KBiCl6(MA = methylammonium)
Wei, Fengxia; Deng, Zeyu; Sun, Shijing; Xie, Fei; Kieslich, Gregor; Evans, Donald M.; Carpenter, Michael A.; Bristowe, Paul D.; Cheetham, Anthony K.; Mater. Horiz. 3 (2016) 328–; doi:10.1039/C6MH00053C

data_1543136
_publ_section_title
;
 The synthesis, structure and electronic properties of a lead-free hybrid
 inorganic--organic double perovskite (MA)2KBiCl6(MA = methylammonium)
;
_journal_issue                   4
_journal_name_full               'Mater. Horiz.'
_journal_page_first              328
_journal_paper_doi               10.1039/C6MH00053C
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         '0.67(Bi1.5 Cl9 K1.5), 2(C N)'
_chemical_formula_sum            'C2 Bi Cl6 K N2'
_chemical_formula_weight         512.82
_chemical_name_systematic
'Methylammonium potassium bismuth chloride double perovskite'
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_audit_creation_date             2016-02-25
_audit_creation_method
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_audit_update_record
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2016-02-27 deposited with the CCDC.
2016-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.8372(2)
_cell_length_b                   7.8372(2)
_cell_length_c                   20.9938(7)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    297.8(2)
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      2.9100
_cell_volume                     1116.72(5)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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_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_environment      air
_diffrn_ambient_temperature      297.8(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega -117.00  -77.00   1.0000   16.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  178.0000  150.0000 40

  2 omega  -47.00   52.00   1.0000   16.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013   37.0000  -60.0000 99

  3 omega  -49.00   52.00   1.0000   16.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013   37.0000  120.0000 101

  4 omega -114.00  -80.00   1.0000   16.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  178.0000  -30.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0589293000
_diffrn_orient_matrix_UB_12      -0.0646834000
_diffrn_orient_matrix_UB_13      0.0245943000
_diffrn_orient_matrix_UB_21      0.0639158000
_diffrn_orient_matrix_UB_22      0.0677772000
_diffrn_orient_matrix_UB_23      0.0231533000
_diffrn_orient_matrix_UB_31      -0.0580148000
_diffrn_orient_matrix_UB_32      0.0462803000
_diffrn_orient_matrix_UB_33      0.0005004000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            1487
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.309
_diffrn_reflns_theta_min         2.911
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.158
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    2.288
_exptl_crystal_description       prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.1384
_exptl_crystal_size_mid          0.1048
_exptl_crystal_size_min          0.0809
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                316
_reflns_number_total             316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6mh00053c2.cif
_cod_data_source_block           ma2kbicl6_abs4
_cod_depositor_comments          'Adding full bibliography for 1543136.cif.'
_cod_original_cell_volume        1116.72(7)
_cod_database_code               1543136
_chemical_oxdiff_formula         'C2 N2 H12 K Bi Cl6'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              70995
_shelx_hkl_checksum              12059
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'