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_4000814
_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_sum            'Al0.06 In1.94 S3'
_chemical_formula_weight         320.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.6038(5)
_cell_length_b                   7.6038(5)
_cell_length_c                   32.260(2)
_cell_measurement_temperature    293
_cell_volume                     1865.2(2)
_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_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            31471
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    10.75
_exptl_absorpt_correction_T_max  0.8228
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    4.5645
_exptl_crystal_description       block
_exptl_crystal_F_000             2301
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.72
_refine_ls_extinction_coef       1200(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.17
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    14
_refine_ls_number_parameters     36
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.0361
_refine_ls_shift/su_mean         0.0037
_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          0.0854
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                2168
_reflns_number_total             2969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm201830e_si_003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4000814