Enhanced Photovoltaic Performance and Thermal Stability of CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Perovskite through Lattice Symmetrization.
Shao, Feng; Qin, Peng; Wang, Dong; Zhang, Guoqing; Wu, Bo; He, Jianqiao; Peng, Wei; Sum, Tze Chien; Wang, Deliang; Huang, Fuqiang; ACS applied materials & interfaces 11 (2019) 740–746; doi:10.1021/acsami.8b17068

data_4515448
_publ_section_title
;
 Enhanced Photovoltaic Performance and Thermal Stability of
 CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Perovskite through Lattice
 Symmetrization.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              740
_journal_page_last               746
_journal_paper_doi               10.1021/acsami.8b17068
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C H5 I3 N Pb'
_chemical_formula_weight         618.95
_space_group_crystal_system      cubic
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_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.3029(8)
_cell_length_b                   6.3029(8)
_cell_length_c                   6.3029(8)
_cell_measurement_temperature    293(2)
_cell_volume                     250.39(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4600
_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         27.261
_diffrn_reflns_theta_min         3.232
_exptl_absorpt_coefficient_mu    26.009
_exptl_crystal_density_diffrn    4.105
_exptl_crystal_F_000             259
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       0.017(2)
_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   1.173
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         137
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.9621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0350
_reflns_Friedel_coverage         0.612
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                137
_reflns_number_total             137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b17068_si_002.cif
_cod_data_source_block           P-43m
_cod_original_cell_volume        250.39(10)
_cod_database_code               4515448
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29841
_shelx_hkl_checksum              35578