From 0D Cs3Bi2I9 to 2D Cs3Bi2I6Cl3: Dimensional Expansion Induces a Direct Band Gap but Enhances Electron‒Phonon Coupling
McCall, Kyle M.; Stoumpos, Constantinos C.; Kontsevoi, Oleg Y.; Alexander, Grant C. B.; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Chemistry of Materials 31 (2019) 2644–; doi:10.1021/acs.chemmater.9b00636

data_4003025
_publ_section_title
;
 From 0D Cs3Bi2I9 to 2D Cs3Bi2I6Cl3: Dimensional Expansion Induces a
 Direct Band Gap but Enhances Electron--Phonon Coupling
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_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2644
_journal_paper_doi               10.1021/acs.chemmater.9b00636
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         '3(Cs), 2(Bi1 Cl1.5 I3)'
_chemical_formula_sum            'Bi2 Cl3 Cs3 I6'
_chemical_formula_weight         1684.44
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.2432(17)
_cell_length_b                   8.2432(17)
_cell_length_c                   10.021(2)
_cell_measurement_reflns_used    2463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      3.50
_cell_volume                     589.7(2)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5768
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    27.642
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1167 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.5532.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    4.745
_exptl_crystal_description       'orange plate'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.916
_refine_diff_density_min         -2.641
_refine_diff_density_rms         0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+6.4922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                649
_reflns_number_total             696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b00636_si_002.cif
_cod_data_source_block           Cs3Bi2Cl3I6
_cod_original_cell_volume        589.7(3)
_cod_database_code               4003025
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cs1(0.16667) Cs2(0.08333)
;
_shelx_res_checksum              44588
_shelx_hkl_checksum              3844
_olex2_submission_special_instructions 'No special instructions were received'