Synthesis, Crystal Structure, and High Temperature Transport Properties of p-Type Cu2Zn1-xFexSnSe4
Yongkwan Dong; Hsin Wang; George S. Nolas; Inorganic Chemistry 52 (2013) 14364–14367; doi:10.1021/ic402455x

data_4337042
_publ_section_title
;
 Synthesis, Crystal Structure, and High Temperature Transport Properties
 of p-Type Cu2Zn1-xFexSnSe4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14364
_journal_page_last               14367
_journal_paper_doi               10.1021/ic402455x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Cu2 Fe0.4 Se4 Sn Zn0.6'
_chemical_formula_weight         623.19
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_author_name               YD086-2.cif
_audit_creation_date             2013-08-08T14:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-08-08T14:54  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.6937(20)
_cell_length_b                   5.6937
_cell_length_c                   11.379(8)
_cell_volume                     368.9(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.87
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.0499
_pd_meas_2theta_range_max        80.023
_pd_meas_2theta_range_min        20.0
_pd_meas_number_of_points        1205
_pd_phase_name
'from E:/USF/USF data/PXRD/YD086/refinement/86-2/YD86-2.cel'
_pd_proc_2theta_range_inc        0.0499
_pd_proc_2theta_range_max        80.023
_pd_proc_2theta_range_min        20.0
_pd_proc_info_datetime           2013-08-08T14:54:02
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    394.375     2:   -28.6940     3:   -17.0218    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0594
_pd_proc_ls_prof_wR_expected     0.0474
_pd_proc_ls_prof_wR_factor       0.0799
_pd_proc_number_of_points        1205
_refine_ls_goodness_of_fit_all   1.69
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.26828
_refine_ls_shift/su_max          1.36
_refine_ls_shift/su_mean         0.56
_reflns_d_resolution_high        1.214
_reflns_d_resolution_low         4.025
_reflns_limit_h_max              5
_reflns_limit_h_min              0
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_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             92
_cod_data_source_file            ic402455x_si_003.cif
_cod_data_source_block           YD086-2_I_publ
_cod_original_cell_volume        368.89(9)
_cod_original_formula_sum        'Cu2 Fe0.40 Se4 Sn Zn0.60'
_cod_database_code               4337042
_cod_database_fobs_code          4337042
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000