Strong Electron‒Phonon Coupling and Self-Trapped Excitons in the Defect Halide Perovskites A3M2I9 (A = Cs, Rb; M = Bi, Sb)
McCall, Kyle M.; Stoumpos, Constantinos C.; Kostina, Svetlana S.; Kanatzidis, Mercouri G.; Wessels, Bruce W.; Chemistry of Materials  (2017) –; doi:10.1021/acs.chemmater.7b01184

data_4002749
_publ_section_title
;
 Strong Electron--Phonon Coupling and Self-Trapped Excitons in the Defect
 Halide Perovskites A3M2I9 (A = Cs, Rb; M = Bi, Sb)
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.7b01184
_journal_year                    2017
_chemical_formula_moiety         'I9 Rb3 Sb2'
_chemical_formula_sum            'I9 Rb3 Sb2'
_chemical_formula_weight         1642.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.590(3)
_cell_length_b                   8.1879(16)
_cell_length_c                   20.584(4)
_cell_measurement_reflns_used    11218
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      1.71
_cell_volume                     2458.9(8)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_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  0.0828
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.274
_diffrn_reflns_theta_min         1.706
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             1.20
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    19.375
_exptl_absorpt_correction_T_max  0.3275
_exptl_absorpt_correction_T_min  0.1014
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.435
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.1249
_exptl_crystal_size_mid          0.0945
_exptl_crystal_size_min          0.03005
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+22.3090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4619
_reflns_number_total             6599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b01184_si_002.cif
_cod_data_source_block           Rb3Sb2I9-293K
_cod_original_cell_volume        2459.1(8)
_cod_database_code               4002749
_olex2_refinement_description
;
;
_shelx_res_checksum              37235
_shelx_hkl_checksum              14459
_shelx_shelxl_version_number     2014/7
_olex2_submission_original_sample_id KM27
_olex2_submission_special_instructions 'No special instructions were received'