Solution-Processed BiI3Thin Films for Photovoltaic Applications: Improved Carrier Collection via Solvent Annealing
Hamdeh, Umar H.; Nelson, Rainie D.; Ryan, Bradley J.; Bhattacharjee, Ujjal; Petrich, Jacob W.; Panthani, Matthew G.; Chemistry of Materials 28 (2016) 6567–; doi:10.1021/acs.chemmater.6b02347

data_4002680
_publ_section_title
;
 Solution-Processed BiI3Thin Films for Photovoltaic Applications: Improved
 Carrier Collection via Solvent Annealing
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6567
_journal_paper_doi               10.1021/acs.chemmater.6b02347
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety
;
Bi7 I24, 3(Na), 12(C4 H8 O)
;
_chemical_formula_sum            'C48 H96 Bi7 I24 Na3 O12'
_chemical_formula_weight         5442.67
_chemical_name_common            Pan004
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.880(3)
_cell_length_b                   27.880(3)
_cell_length_c                   16.0459(18)
_cell_measurement_reflns_used    6820
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.1645
_cell_measurement_theta_min      2.5306
_cell_volume                     10801(2)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56119
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    13.706
_exptl_absorpt_correction_T_max  0.05
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7098
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         2.048
_refine_diff_density_min         -2.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0360
_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^)+(0.1147P)^2^+750.8187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                2178
_reflns_number_total             3295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02347_si_002.cif
_cod_data_source_block           Pan004
_cod_depositor_comments
;

2023-09-06
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        10801.(3)
_cod_database_code               4002680
_shelx_res_checksum              48518
_shelx_hkl_checksum              11084
_shelx_fab_checksum              54386