Narrow band gap and high mobility of lead-free perovskite single crystal Sn-doped MA3Sb2I9
Ju, Dianxing; Jiang, Xiaomei; Xiao, Hang; Chen, Xi; Hu, Xiaobo; Tao, Xutang; Journal of Materials Chemistry A 6 (2018) 20753–; doi:10.1039/C8TA08315K

data_7237225
_publ_section_title
;
 Narrow band gap and high mobility of lead-free perovskite single crystal
 Sn-doped MA3Sb2I9
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20753
_journal_paper_doi               10.1039/C8TA08315K
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C3 H18 I9 N3 Sb2'
_chemical_formula_weight         1409.64
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.5508(10)
_cell_length_b                   8.5508(10)
_cell_length_c                   21.530(3)
_cell_measurement_reflns_used    3110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.75
_cell_volume                     1363.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15087
_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         27.416
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    12.152
_exptl_absorpt_correction_T_max  0.197
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.089
_refine_diff_density_max         2.248
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0860P)^2^+1.3940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                537
_reflns_number_total             642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta08315k2.cif
_cod_data_source_block           x1_CCDC1
_cod_original_cell_volume        1363.3(4)
_cod_database_code               7237225
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.171
_shelx_estimated_absorpt_t_max   0.294
_shelx_res_checksum              41029