Ethylenediammonium-Based "Hollow" Pb/Sn Perovskites with Ideal Band Gap Yield Solar Cells with Higher Efficiency and Stability.
Ke, Weijun; Spanopoulos, Ioannis; Tu, Qing; Hadar, Ido; Li, Xiaotong; Shekhawat, Gajendra S.; Dravid, Vinayak P.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 141 (2019) 8627–8637; doi:10.1021/jacs.9b03662

data_4128767
_publ_section_title
;
 Ethylenediammonium-Based &quot;Hollow&quot; Pb/Sn Perovskites with Ideal
 Band Gap Yield Solar Cells with Higher Efficiency and Stability.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8627
_journal_page_last               8637
_journal_paper_doi               10.1021/jacs.9b03662
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         (FA)0.5(MA)0.5(Pb)0.5(Sn)0.5(I)3
_chemical_formula_sum            'C I3 N2.857 Pb0.48 Sn0.521'
_chemical_formula_weight         594
_chemical_name_common            'formamidinium methylamonium lead tin iodide'
_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                   6.29830(10)
_cell_length_b                   6.29830(10)
_cell_length_c                   6.29830(10)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.476
_cell_measurement_theta_min      9.154
_cell_volume                     249.845(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         microsource
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3482
_diffrn_reflns_theta_full        35.13
_diffrn_reflns_theta_max         35.13
_diffrn_reflns_theta_min         4.58
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    18.633
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale APEX3'
_exptl_crystal_density_diffrn    3.9482
_exptl_crystal_description       'black polyhedron'
_exptl_crystal_F_000             250
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.72
_refine_ls_goodness_of_fit_ref   2.72
_refine_ls_number_constraints    2
_refine_ls_number_parameters     6
_refine_ls_number_reflns         144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.0487
_refine_ls_shift/su_mean         0.0230
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                144
_reflns_number_total             144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9b03662_si_002.cif
_cod_data_source_block           FA0.5MA0.5Pb0.5Sn0.5I3
_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_sg_symbol_Hall     '-P 4;2;3'
_cod_original_formula_sum        'C1 I3 N2.857 Pb0.48 Sn0.521'
_cod_database_code               4128767