Controllable Perovskite Crystallization at a Gas‒Solid Interface for Hole Conductor-Free Solar Cells with Steady Power Conversion Efficiency over 10%
Hao, Feng; Stoumpos, Constantinos C.; Liu, Zhao; Chang, Robert P. H.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society  (2014) 141106073145004–; doi:10.1021/ja509245x

data_4122893
_publ_section_title
;
 Controllable Perovskite Crystallization at a Gas--Solid Interface for
 Hole Conductor-Free Solar Cells with Steady Power Conversion Efficiency
 over 10%
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141106073145004
_journal_paper_doi               10.1021/ja509245x
_journal_year                    2014
_chemical_formula_sum            'C H8 I3 N O Pb'
_chemical_formula_weight         637.97
_chemical_name_common            'Methylammonium Lead Iodide Hydrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.161(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3939(9)
_cell_length_b                   4.6419(2)
_cell_length_c                   11.1181(9)
_cell_measurement_reflns_used    6920
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      1.85
_cell_volume                     526.27(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      '180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5153
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.87
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.20
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    24.762
_exptl_absorpt_correction_T_max  0.5037
_exptl_absorpt_correction_T_min  0.1946
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    4.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.0716
_exptl_crystal_size_mid          0.0225
_exptl_crystal_size_min          0.0167
_refine_diff_density_max         1.103
_refine_diff_density_min         -2.279
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                1423
_reflns_number_total             1604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja509245x_si_003.cif
_cod_data_source_block           water_solvate
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4122893