Tunable Band Gap and Long Carrier Recombination Lifetime of Stable Mixed CH3NH3PbxSn1‒xBr3 Single Crystals
Ju, Dianxing; Dang, Yangyang; Zhu, Zonglong; Liu, Hongbin; Chueh, Chu-Chen; Li, Xiaosong; Wang, Lei; Hu, Xiaobo; Jen, Alex K.-Y.; Tao, Xutang; Chemistry of Materials 30 (2018) 1556–; doi:10.1021/acs.chemmater.7b04565

data_4003117
_publ_section_title
;
 Tunable Band Gap and Long Carrier Recombination Lifetime of Stable Mixed
 CH3NH3PbxSn1--xBr3 Single Crystals
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1556
_journal_paper_doi               10.1021/acs.chemmater.7b04565
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C Br3 N Pb0.74 Sn0.26'
_chemical_formula_weight         450.17
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.943(3)
_cell_length_b                   5.943(3)
_cell_length_c                   5.943(3)
_cell_measurement_reflns_used    2305
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      3.43
_cell_volume                     209.90(18)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2383
_diffrn_reflns_theta_full        28.82
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    29.882
_exptl_absorpt_correction_T_max  0.038
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            fuchsia
_exptl_crystal_density_diffrn    3.465
_exptl_crystal_description       block
_exptl_crystal_F_000             185.8
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       2220(180)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.00
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    2
_refine_ls_number_parameters     6
_refine_ls_number_reflns         79
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.0098
_refine_ls_shift/su_mean         0.0054
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.00088804F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0296
_reflns_number_gt                79
_reflns_number_total             79
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm7b04565_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        209.86(18)
_cod_original_sg_symbol_Hall     '-P 4;2;3'
_cod_original_formula_sum        'C1 Br3 N1 Pb0.74 Sn0.26'
_cod_database_code               4003117