Improved Environmental Stability and Solar Cell Efficiency of (MA,FA)PbI3 Perovskite Using a Wide-Band-Gap 1D Thiazolium Lead Iodide Capping Layer Strategy
Gao, Lili; Spanopoulos, Ioannis; Ke, Weijun; Huang, Sheng; Hadar, Ido; Chen, Lin; Li, Xiaolei; Yang, Guanjun; Kanatzidis, Mercouri G.; ACS Energy Letters 4 (2019) 1763–; doi:10.1021/acsenergylett.9b00930

data_4515174
_publ_section_title
;
 Improved Environmental Stability and Solar Cell Efficiency of (MA,FA)PbI3
 Perovskite Using a Wide-Band-Gap 1D Thiazolium Lead Iodide Capping Layer
 Strategy
;
_journal_issue                   7
_journal_name_full               'ACS Energy Letters'
_journal_page_first              1763
_journal_paper_doi               10.1021/acsenergylett.9b00930
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         (C3H4NS)PbI3
_chemical_formula_sum            'C3 H3 I4.5 N3 Pb1.5 S1.5'
_chemical_formula_weight         1011
_chemical_name_common            'thiazolium lead iodide'
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   15.6998(3)
_cell_length_b                   15.6998(3)
_cell_length_c                   8.0618(3)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    293
_cell_measurement_theta_max      61.032
_cell_measurement_theta_min      5.189
_cell_volume                     1720.88(8)
_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 0.98
_diffrn_measured_fraction_theta_max 0.95
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16143
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         32.4
_diffrn_reflns_theta_min         1.5
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    22.902
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale APEX3'
_exptl_crystal_density_diffrn    3.9023
_exptl_crystal_description       'yellow rod'
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.70
_refine_diff_density_min         -4.71
_refine_ls_abs_structure_details
'  1112 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.52
_refine_ls_goodness_of_fit_ref   4.37
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    20
_refine_ls_number_parameters     64
_refine_ls_number_reflns         2233
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0490
_refine_ls_shift/su_mean         0.0108
_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          0.1406
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                2066
_reflns_number_total             2233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nz9b00930_si_002.cif
_cod_data_source_block           TAPbI3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4515174