Substitution of Li for Cu in Cu2ZnSnS4: Toward Wide Band Gap Absorbers with Low Cation Disorder for Thin Film Solar Cells.
Lafond, A.; Guillot-Deudon, C; Vidal, J.; Paris, M.; La, C.; Jobic, S.; Inorganic chemistry 56 (2017) 2712–2721; doi:10.1021/acs.inorgchem.6b02865

data_4345564
_publ_section_title
;
 Substitution of Li for Cu in Cu2ZnSnS4: Toward Wide Band Gap Absorbers
 with Low Cation Disorder for Thin Film Solar Cells.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2712
_journal_page_last               2721
_journal_paper_doi               10.1021/acs.inorgchem.6b02865
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'Cu1.646 Li0.354 S4 Sn1 Zn1'
_chemical_formula_sum            'Cu1.646 Li0.354 S4 Sn Zn'
_chemical_formula_weight         419.4
_chemical_name_systematic        ' ?'
_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                   5.45500(10)
_cell_length_b                   5.45500(10)
_cell_length_c                   10.8253(3)
_cell_measurement_reflns_used    378
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.93
_cell_measurement_theta_min      6.49
_cell_volume                     322.129(12)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3732
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         6.5
_exptl_absorpt_coefficient_mu    14.047
_exptl_absorpt_correction_T_max  0.7321
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.3238
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.10
_refine_diff_density_min         -1.10
_refine_ls_abs_structure_details
'  337 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       1800(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.56
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_number_constraints    9
_refine_ls_number_parameters     21
_refine_ls_number_reflns         715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.0342
_refine_ls_shift/su_mean         0.0076
_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          0.1148
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                655
_reflns_number_total             715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic6b02865_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'Cu1.646 Li0.354 S4 Sn1 Zn1'
_cod_database_code               4345564