Synthesis, crystal structure, and transport properties of Cu2.2Zn0.8SnSe4-xTex (0.1 ≤ x ≤ 0.4).
Dong, Yongkwan; Eckert, Brian; Wang, Hsin; Zeng, Xiaoyu; Tritt, Terry M.; Nolas, George S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9014–9019; doi:10.1039/c5dt00910c

data_7034870
_publ_section_title
;
 Synthesis, crystal structure, and transport properties of
 Cu2.2Zn0.8SnSe4-xTex (0.1 &#x2264; x &#x2264; 0.4).
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9014
_journal_page_last               9019
_journal_paper_doi               10.1039/c5dt00910c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'Cu2.2 Se3.69 Sn Te0.31 Zn0.8'
_chemical_formula_weight         641.72
_chemical_name_systematic        ' ?'
_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_creation_date             2014-12-15T15:06
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-12-15T15:06  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                   5.70846(32)
_cell_length_b                   5.70846
_cell_length_c                   11.3823(8)
_cell_volume                     370.91(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.87
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00311
_exptl_absorpt_correction_T_min  1.00311
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =    -0.60779E-03
Correction is refined.
;
_pd_block_id
2014-12-15T15:06|SE36TE04_1|Se36Te04.cif|Bruker_D8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01998
_pd_meas_2theta_range_max        100.00214
_pd_meas_2theta_range_min        15.0
_pd_meas_number_of_points        4256
_pd_phase_name
'from E:/USF/USF data/PXRD/YD143/refinements/Se36Te04/Se36Te04.cel'
_pd_proc_2theta_range_inc        0.01998
_pd_proc_2theta_range_max        100.00214
_pd_proc_2theta_range_min        15.0
_pd_proc_info_datetime           2014-12-15T15:06:06
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    3423.43     2:   -823.022     3:    713.478    
;
_pd_proc_ls_peak_cutoff          0.00050
_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 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0487
_pd_proc_ls_prof_wR_expected     0.0166
_pd_proc_ls_prof_wR_factor       0.0655
_pd_proc_number_of_points        4256
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.15988
_refine_ls_shift/su_max          1.19
_refine_ls_shift/su_mean         0.18
_reflns_d_resolution_high        1.008
_reflns_d_resolution_low         5.691
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_total             151
_cod_data_source_file            c5dt00910c2.cif
_cod_data_source_block           SE36TE04_1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (42
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (132
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7034870--7034873.cif.
;
_cod_original_cell_volume        370.91(6)
_cod_original_formula_sum        'Cu2.20 Se3.69 Sn Te0.31 Zn0.80'
_cod_database_code               7034870
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000