Structural investigation of the Cu2Se‒In2Se3‒Ga2Se3 phase diagram, X-ray photoemission and optical properties of the Cu1−z(In0.5Ga0.5)1+z/3Se2 compounds
Souilah, M.; Lafond, A.; Guillot-Deudon, C.; Harel, S.; Evain, M.; Journal of Solid State Chemistry 183 (2010) 2274–2280; doi:10.1016/j.jssc.2010.08.014

data_1563488
_publ_section_title
;
 Structural investigation of the Cu2Se--In2Se3--Ga2Se3 phase diagram,
 X-ray photoemission and optical properties of the
 Cu1&#x2212;z(In0.5Ga0.5)1+z/3Se2 compounds
;
_journal_issue                   10
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2274
_journal_page_last               2280
_journal_paper_doi               10.1016/j.jssc.2010.08.014
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Cu0.5 Ga0.583 In0.583 Se2'
_chemical_formula_sum            'Cu0.5 Ga0.583 In0.583 Se2'
_chemical_formula_weight         297.3
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6450(5)
_cell_length_b                   5.6450(5)
_cell_length_c                   11.2438(12)
_cell_measurement_reflns_used    24698
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.07
_cell_measurement_theta_min      6.53
_cell_volume                     358.30(6)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_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       omega
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24698
_diffrn_reflns_theta_full        40.07
_diffrn_reflns_theta_max         40.07
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    31.11
_exptl_absorpt_correction_T_max  0.2341
_exptl_absorpt_correction_T_min  0.1167
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.495
_exptl_crystal_description       block
_exptl_crystal_F_000             517
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.90
_refine_diff_density_min         -1.36
_refine_ls_extinction_coef       1150(140)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.57
_refine_ls_goodness_of_fit_ref   1.56
_refine_ls_number_constraints    6
_refine_ls_number_parameters     35
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.0446
_refine_ls_shift/su_mean         0.0107
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1150
_reflns_number_total             1328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2010_183-2274.cif
_cod_data_source_block           8
_cod_database_code               1563488