Stabilizing the CsSnCl3 Perovskite Lattice by B-Site Substitution for Enhanced Light Emission
Wu, Ziyan; Zhang, Qiqi; Li, Binghan; Shi, Zhifang; Xu, Kaimin; Chen, Yi; Ning, Zhijun; Mi, Qixi; Chemistry of Materials 31 (2019) 4999–; doi:10.1021/acs.chemmater.9b00433

data_4003019
_publ_section_title
;
 Stabilizing the CsSnCl3 Perovskite Lattice by B-Site Substitution for
 Enhanced Light Emission
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4999
_journal_paper_doi               10.1021/acs.chemmater.9b00433
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         '2(Cl1.5 Cs0.5 Mn0.05 Sn0.45)'
_chemical_formula_sum            'Cl3 Cs Mn0.1 Sn0.9'
_chemical_formula_weight         351.58
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.564(3)
_cell_length_b                   5.564(3)
_cell_length_c                   5.564(3)
_cell_measurement_reflns_used    433
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.645
_cell_measurement_theta_min      3.657
_cell_volume                     172.25(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.982
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            886
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.554
_diffrn_reflns_theta_min         3.662
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.759
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1836 before and 0.0777 after correction. The Ratio of minimum to maximum transmission is 0.5067. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.388
_exptl_crystal_description       irregular
_exptl_crystal_F_000             154
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.12(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         56
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0710P)^2^+0.7925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                56
_reflns_number_total             56
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b00433_si_002.cif
_cod_data_source_block           mo_wzy1012_180_fullscan_0m
_cod_original_cell_volume        172.3(2)
_cod_original_formula_sum        'Cl3 Cs Mn0.10 Sn0.90'
_cod_database_code               4003019
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uiso(Sn2) = Uiso(Mn1)
2. Others
 Fixed Sof: Sn2(0.01875) Mn1(0.00208)
;
_shelx_res_checksum              48591
_shelx_hkl_checksum              97223
_olex2_submission_special_instructions 'No special instructions were received'