Synthesis, crystal structure and electrical properties of the tetrahedral quaternary chalcogenides CuM2InTe4 (M=Zn, Cd)
Nolas, George S.; Hassan, M. Shafiq; Dong, Yongkwan; Martin, Joshua; Journal of Solid State Chemistry 242 (2016) 50–54; doi:10.1016/j.jssc.2016.03.038

data_1561370
_publ_section_title
;
 Synthesis, crystal structure and electrical properties of the tetrahedral
 quaternary chalcogenides CuM2InTe4 (M=Zn, Cd)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              50
_journal_page_last               54
_journal_paper_doi               10.1016/j.jssc.2016.03.038
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'Cu0.25 In0.25 Se Zn0.5'
_chemical_formula_weight         156.24
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.73157(5)
_cell_length_b                   5.73157
_cell_length_c                   5.73157
_cell_volume                     188.2872(16)
_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_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.00999
_pd_meas_2theta_range_max        100.00491
_pd_meas_2theta_range_min        15.0
_pd_meas_number_of_points        8510
_pd_phase_name                   1
_pd_proc_2theta_range_inc        0.00999
_pd_proc_2theta_range_max        100.00491
_pd_proc_2theta_range_min        15.0
_pd_proc_info_datetime           2015-03-13T09:27:24
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    1197.34     2:   -362.719     3:    241.740     4:   -116.993    
      5:    70.2536     6:   -46.7177     7:    26.1489     8:    9.56388    
      9:   -5.58913    10:   -8.04121    11:  -3.002440E-0212:    2.10406    
     13:   -8.76216    14:   -17.2152    15:    16.8619    16:   -19.0004    
     17:    3.90727    18:   -2.48922    
;
_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.
 #1(GU)   =    0.000 #2(GV)   =   73.547 #3(GW)   =    3.339
 #4(GP)   =    3.502 #5(LX)   =    0.000 #6(LY)   =   31.244
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0199
 #9(trns) =    -0.29 #10(shft)=  -0.1915
 #11(stec)=    -3.27 #12(ptec)=     2.06 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 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        0.0438
_pd_proc_ls_prof_wR_expected     0.0251
_pd_proc_ls_prof_wR_factor       0.0606
_pd_proc_number_of_points        8510
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.42
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05108
_reflns_d_resolution_high        1.013
_reflns_d_resolution_low         3.309
_reflns_limit_h_max              6
_reflns_limit_h_min              1
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_number_total             24
_cod_data_source_file            mmc3.cif
_cod_data_source_block           CuZnInSe4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (84 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (24 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        188.288(5)
_cod_original_formula_sum        'Cu0.25 In0.25 Se Zn0.50'
_cod_database_code               1561370
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000