Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
Deng, Zeyu; Wei, Fengxia; Sun, Shijing; Kieslich, Gregor; Cheetham, Anthony K.; Bristowe, Paul D.; Journal of Materials Chemistry A 4 (2016) 12025–; doi:10.1039/C6TA05817E

data_7236344
_publ_section_title
;
 Exploring the properties of lead-free hybrid double perovskites using a
 combined computational-experimental approach
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12025
_journal_paper_doi               10.1039/C6TA05817E
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'Bi1 Br6 Tl1, 0.17(N12), 0.17(C12)'
_chemical_formula_sum            'C2 Bi Br6 N2 Tl'
_chemical_formula_weight         944.85
_chemical_name_systematic
'Methylammonium Thallium bismuth bromide double perovskite'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_audit_update_record
;
2016-06-14 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7616(5)
_cell_length_b                   11.7616(5)
_cell_length_c                   11.7616(5)
_cell_measurement_reflns_used    382
_cell_measurement_temperature    298.3(3)
_cell_measurement_theta_max      24.1010
_cell_measurement_theta_min      2.9800
_cell_volume                     1627.04(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_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)
;
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.3(3)
_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 0.978
_diffrn_measurement_details
;
  1 omega -109.00   26.00   1.0000   19.3100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  -37.0000  150.0000 135

  2 omega  -66.00  -41.00   1.0000   19.3100
omega____ theta____ kappa____ phi______ frames
    -      -27.2013   57.0000  -90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0012648000
_diffrn_orient_matrix_UB_12      0.0267516000
_diffrn_orient_matrix_UB_13      -0.0540144000
_diffrn_orient_matrix_UB_21      0.0040439000
_diffrn_orient_matrix_UB_22      -0.0538970000
_diffrn_orient_matrix_UB_23      -0.0267684000
_diffrn_orient_matrix_UB_31      -0.0601643000
_diffrn_orient_matrix_UB_32      -0.0042294000
_diffrn_orient_matrix_UB_33      -0.0006780000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.099
_diffrn_reflns_theta_min         3.000
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    35.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.00077(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0455P)^2^+82.1596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                108
_reflns_number_total             132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta05817e2.cif
_cod_data_source_block           fw_58c_f
_cod_original_cell_volume        1627.0(2)
_cod_database_code               7236344
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Sof: N2(0.04168) C2A(0.04168)
 Fixed Uiso: N2(0.05) C2A(0.05)
 Fixed X: N2(0.190001) C2A(0.190001)
 Fixed Y: N2(0.25) C2A(0.25)
 Fixed Z: N2(0.25) C2A(0.25)
;
_shelx_res_checksum              16694
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'