Structure Flexibility of the Cu2ZnSnS4 Absorber in Low-Cost Photovoltaic Cells: From the Stoichiometric to the Copper-Poor Compounds
L. Choubrac; A. Lafond; C. Guillot-Deudon; Y. Moëlo; S. Jobic; Inorganic Chemistry 51 (2012) 3346–3348; doi:10.1021/ic202569q

data_4328659
_publ_section_title
;
 Structure Flexibility of the Cu2ZnSnS4 Absorber in Low-Cost Photovoltaic
 Cells: From the Stoichiometric to the Copper-Poor Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3346
_journal_page_last               3348
_journal_paper_doi               10.1021/ic202569q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Cu1.885 S4 Sn Zn1.058'
_chemical_formula_weight         435.9
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.43440(10)
_cell_length_b                   5.43440(10)
_cell_length_c                   10.8337(2)
_cell_measurement_temperature    293
_cell_volume                     319.948(10)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       'phi, 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2071
_diffrn_reflns_theta_full        34.81
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         6.51
_exptl_absorpt_coefficient_mu    15.113
_exptl_absorpt_correction_T_max  0.7117
_exptl_absorpt_correction_T_min  0.4105
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.524
_exptl_crystal_description       block
_exptl_crystal_F_000             401
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       3460(190)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.14
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_number_constraints    2
_refine_ls_number_parameters     20
_refine_ls_number_reflns         687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.0051
_refine_ls_shift/su_mean         0.0009
_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          0.0734
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                668
_reflns_number_total             687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic202569q_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_formula_sum        'Cu1.885 S4 Sn1 Zn1.058'
_cod_database_code               4328659
_cod_database_fobs_code          4328659