Crystal Chemistry and Electronic Structure of the Photovoltaic Buffer Layer, (In1-xAlx)2S3
Lafond, A.; Rocquefelte, X.; Paris, M.; Guillot-Deudon, C.; Jouenne, V.; Chemistry of Materials 23 (2011) 5168–; doi:10.1021/cm201830e

data_4000815
_publ_section_title
;
 Crystal Chemistry and Electronic Structure of the Photovoltaic Buffer
 Layer, (In1-xAlx)2S3
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5168
_journal_paper_doi               10.1021/cm201830e
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'Al0.293 In2.373 S4'
_chemical_formula_sum            'Al0.293 In2.373 S4'
_chemical_formula_weight         408.6
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6990(7)
_cell_length_b                   10.6990(7)
_cell_length_c                   10.6990(7)
_cell_measurement_temperature    293
_cell_volume                     1224.70(14)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       Phi-omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3412
_diffrn_reflns_theta_full        34.85
_diffrn_reflns_theta_max         34.85
_diffrn_reflns_theta_min         6.61
_exptl_absorpt_coefficient_mu    10.161
_exptl_absorpt_correction_T_max  0.2853
_exptl_absorpt_correction_T_min  0.2295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    4.4308
_exptl_crystal_description       block
_exptl_crystal_F_000             1473
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_size_rad          0.100
_refine_diff_density_max         2.66
_refine_diff_density_min         -2.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.70
_refine_ls_goodness_of_fit_ref   1.57
_refine_ls_number_constraints    4
_refine_ls_number_parameters     8
_refine_ls_number_reflns         155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0105
_refine_ls_shift/su_mean         0.0036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                121
_reflns_number_total             155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm201830e_si_004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4000815