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_7237224
_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            'I9 N Sb2'
_chemical_formula_weight         1399.63
_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                   8.5699(8)
_cell_length_b                   8.5699(8)
_cell_length_c                   21.552(2)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.74
_cell_volume                     1370.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    12.085
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.391
_exptl_crystal_description       block
_exptl_crystal_F_000             1172.0
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.032
_refine_diff_density_max         3.161
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0564
_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^)+(0.1118P)^2^+6.8199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                463
_reflns_number_total             508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta08315k2.cif
_cod_data_source_block           x1
_cod_original_cell_volume        1370.8(3)
_cod_original_formula_sum        'I9 N Sb2 '
_cod_database_code               7237224
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              63839