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_1561369
_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 Te Zn0.5'
_chemical_formula_weight         204.88
_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                   6.15203(9)
_cell_length_b                   6.15203
_cell_length_c                   6.15203
_cell_volume                     232.839(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_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01998
_pd_meas_2theta_range_max        99.98992
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        4505
_pd_phase_name                   1
_pd_proc_2theta_range_inc        0.01998
_pd_proc_2theta_range_max        99.98992
_pd_proc_2theta_range_min        10.0
_pd_proc_info_datetime           2015-03-13T09:32:20
_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:    2076.93     2:   -2314.45     3:    1821.96     4:   -1366.75    
      5:    1027.18     6:   -776.995     7:    585.522     8:   -423.945    
      9:    313.862    10:   -252.430    11:    187.615    12:   -117.192    
     13:    73.2532    14:   -33.7718    15:    21.7319    16:    15.2528    
     17:   -25.6451    18:    25.5204    
;
_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)   =   53.083 #3(GW)   =   -0.724
 #4(GP)   =    3.956 #5(LX)   =    4.665 #6(LY)   =   23.489
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0065
 #9(trns) =    -0.29 #10(shft)=  -7.8405
 #11(stec)=    14.98 #12(ptec)=     2.06 #13(sfec)=     0.00
 #14(L11) =    0.235 #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        0.0353
_pd_proc_ls_prof_wR_expected     0.0234
_pd_proc_ls_prof_wR_factor       0.0479
_pd_proc_number_of_points        4505
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02635
_reflns_d_resolution_high        1.025
_reflns_d_resolution_low         3.552
_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             30
_cod_data_source_file            mmc2.cif
_cod_data_source_block           CuZn2InTe4
_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        232.839(10)
_cod_original_formula_sum        'Cu0.25 In0.25 Te Zn0.50'
_cod_database_code               1561369
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000