#------------------------------------------------------------------------------
#$Date: 2025-07-01 16:07:54 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1368 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300061
loop_
_publ_author_name
'Dong, Yongkwan'
'Wang, Hsin'
'Nolas, George S.'
_publ_section_title
;
 Synthesis, Crystal Structure, and High Temperature Transport Properties
 ofp-Type Cu2Zn1--xFexSnSe4
;
_journal_issue                   24
_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
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 m'
_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_block_id
2013-08-08T14:54|YD086-2_I|YD086-2.cif|Bruker_D8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_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_info_excluded_regions   ' ?'
_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.
 #1(GU)   =    0.000 #2(GV)   =   -7.982 #3(GW)   =    1.036
 #4(GP)   =    0.000 #5(LX)   =    4.927 #6(LY)   =   35.433
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =    -1.23 #10(shft)=  -4.4310
 #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        0.0594
_pd_proc_ls_prof_wR_expected     0.0474
_pd_proc_ls_prof_wR_factor       0.0799
_pd_proc_number_of_points        1205
_pd_spec_mounting                ' ?'
_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
_reflns_limit_k_max              3
_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               4300061
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +y,-x,-z
3 -x,-y,+z
4 -y,+x,-z
5 -x,+y,-z
6 +y,+x,+z
7 +x,-y,-z
8 -y,-x,+z
101 +x+1/2,+y+1/2,+z+1/2
102 +y+1/2,-x+1/2,-z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 -y+1/2,+x+1/2,-z+1/2
105 -x+1/2,+y+1/2,-z+1/2
106 +y+1/2,+x+1/2,+z+1/2
107 +x+1/2,-y+1/2,-z+1/2
108 -y+1/2,-x+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cu Cu 0.0 0.5 0.25 1.0 Uiso 0.00413 4
Sn Sn 0.0 0.0 0.5 1.0 Uiso 0.00343 2
Se Se 0.24141 0.24141 0.13171 1.0 Uiso 0.00332 8
Zn Zn 0.0 0.0 0.0 0.6 Uiso 0.00294 2
Fe Fe 0.0 0.0 0.0 0.4 Uiso 0.00294 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cu 4.0 0.000 0.000 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350
64.8126 1.19100 International_Tables_Vol_C
Fe 0.8 0.000 0.000 11.7695 4.76110 7.35730 0.30720 3.52220 15.3535 2.30450
76.8805 1.03690 International_Tables_Vol_C
Zn 1.2 0.000 0.000 14.0743 3.26550 7.03180 0.23330 5.16520 10.3163 2.41000
58.7097 1.30410 International_Tables_Vol_C
Sn 2.0 0.000 0.000 19.1889 5.83030 19.1005 0.50310 4.45850 26.8909 2.46630
83.9571 4.78210 International_Tables_Vol_C
Se 8.0 0.000 0.000 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430
43.8163 2.84090 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540600 1.000 K\a~1~ 1
1.544400 0.500 K\a~2~ 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se Cu Se 112.49(4) 1_555 . 3_565 N
Se Cu Se 107.983(21) 1_555 . 102_455 N
Se Cu Se 107.983(21) 1_555 . 104_555 N
Se Cu Se 107.983(21) 3_565 . 102_455 N
Se Cu Se 107.983(21) 3_565 . 104_555 N
Se Cu Se 112.49(4) 102_455 . 104_555 N
Se Sn Se 109.954(22) 101_445 . 102_455 N
Se Sn Se 108.51(4) 101_445 . 103_555 N
Se Sn Se 109.954(22) 101_445 . 104_545 N
Se Sn Se 109.954(22) 102_455 . 103_555 N
Se Sn Se 108.51(4) 102_455 . 104_545 N
Se Sn Se 109.954(22) 103_555 . 104_545 N
Cu Se Cu 112.39(4) 1_555 . 6_555 N
Cu Se Sn 107.542(22) 1_555 . 101_554 N
Cu Se Zn 111.216(21) 1_555 . 1_555 N
Cu Se Fe 111.216(21) 1_555 . 1_555 N
Cu Se Sn 107.542(22) 6_555 . 101_554 N
Cu Se Zn 111.216(21) 6_555 . 1_555 N
Cu Se Fe 111.216(21) 6_555 . 1_555 N
Sn Se Zn 106.62(4) 101_554 . 1_555 N
Sn Se Fe 106.62(4) 101_554 . 1_555 N
Zn Se Fe 0.0 1_555 . 1_555 N
Se Zn Se 111.890(23) 1_555 . 2_555 N
Se Zn Se 104.74(4) 1_555 . 3_555 N
Se Zn Se 111.890(23) 1_555 . 4_555 N
Se Zn Se 111.890(23) 2_555 . 3_555 N
Se Zn Se 104.74(4) 2_555 . 4_555 N
Se Zn Se 111.890(23) 3_555 . 4_555 N
Se Fe Se 111.890(23) 1_555 . 2_555 N
Se Fe Se 104.74(4) 1_555 . 3_555 N
Se Fe Se 111.890(23) 1_555 . 4_555 N
Se Fe Se 111.890(23) 2_555 . 3_555 N
Se Fe Se 104.74(4) 2_555 . 4_555 N
Se Fe Se 111.890(23) 3_555 . 4_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu Se 2.4226(8) . 1_555 N
Cu Se 2.4226(8) . 3_565 N
Cu Se 2.4226(8) . 102_455 N
Cu Se 2.4226(8) . 104_555 N
Sn Se 2.5655(9) . 101_445 N
Sn Se 2.5655(9) . 102_455 N
Sn Se 2.5655(9) . 103_555 N
Sn Se 2.5655(9) . 104_545 N
Se Cu 2.4226(8) . 1_555 N
Se Cu 2.4226(8) . 6_555 N
Se Sn 2.5655(9) . 101_554 N
Se Zn 2.4545(9) . 1_555 N
Se Fe 2.4545(9) . 1_555 N
Zn Se 2.4545(9) . 1_555 N
Zn Se 2.4545(9) . 2_555 N
Zn Se 2.4545(9) . 3_555 N
Zn Se 2.4545(9) . 4_555 N
Fe Se 2.4545(9) . 1_555 N
Fe Se 2.4545(9) . 2_555 N
Fe Se 2.4545(9) . 3_555 N
Fe Se 2.4545(9) . 4_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
415.0 0.002410 354.37201 354.28766
458.0 0.002183 354.39963 354.31583
530.0 0.001887 354.42731 354.34402
473.0 0.002114 354.45502 354.43167
424.0 0.002358 354.48279 354.49252
426.0 0.002347 354.51065 354.52585
472.0 0.002119 354.53857 354.55960
443.0 0.002257 354.56653 354.59387
438.0 0.002283 354.59457 354.62878
462.0 0.002165 354.62265 354.66422
468.0 0.002137 354.65079 354.70041
410.0 0.002439 354.67899 354.73734
446.0 0.002242 354.70728 354.77518
477.0 0.002096 354.73560 354.81396
402.0 0.002488 354.76395 354.85388
409.0 0.002445 354.79239 354.89502
413.0 0.002421 354.82089 354.93762
416.0 0.002404 354.84946 354.98190
447.0 0.002237 354.87805 355.02811
441.0 0.002268 354.90677 355.07657
386.0 0.002591 354.93549 355.12762
392.0 0.002551 354.96429 355.18179
368.0 0.002717 354.99313 355.23969
397.0 0.002519 355.02203 355.30203
375.0 0.002667 355.05099 355.36981
377.0 0.002653 355.08002 355.44421
385.0 0.002597 355.10913 355.52689
413.0 0.002421 355.13828 355.61993
389.0 0.002571 355.16748 355.72620
390.0 0.002564 355.19675 355.84964
382.0 0.002618 355.22604 355.99567
362.0 0.002762 355.25543 356.17221
412.0 0.002427 355.28485 356.39090
370.0 0.002703 355.31433 356.66937
417.0 0.002398 355.34387 357.03577
417.0 0.002398 355.37350 357.53668
373.0 0.002681 355.40317 358.25378
429.0 0.002331 355.43289 359.34140
405.0 0.002469 355.46265 361.11649
402.0 0.002488 355.49252 364.31329
415.0 0.002410 355.52240 370.92688
433.0 0.002309 355.55237 386.95941
424.0 0.002358 355.58237 422.50574
459.0 0.002179 355.61243 434.92981
433.0 0.002309 355.64255 408.52036
363.0 0.002755 355.67273 380.85522
402.0 0.002488 355.70297 368.61655
388.0 0.002577 355.73328 363.38657
374.0 0.002674 355.76361 360.78928
398.0 0.002513 355.79401 359.33112
387.0 0.002584 355.82449 358.44043
353.0 0.002833 355.85498 357.86273
384.0 0.002604 355.88556 357.47122
399.0 0.002506 355.91623 357.19724
394.0 0.002538 355.94690 357.00104
394.0 0.002538 355.97763 356.85837
388.0 0.002577 356.00842 356.75369
351.0 0.002849 356.03931 356.67673
374.0 0.002674 356.07022 356.62051
355.0 0.002817 356.10117 356.58005
353.0 0.002833 356.13220 356.55182
364.0 0.002747 356.16327 356.53323
327.0 0.003058 356.19443 356.52237
357.0 0.002801 356.22562 356.51770
331.0 0.003021 356.25687 356.51813
355.0 0.002817 356.28815 356.52280
376.0 0.002660 356.31952 356.53094
387.0 0.002584 356.35092 356.54202
370.0 0.002703 356.38242 356.55560
328.0 0.003049 356.41394 356.57132
352.0 0.002841 356.44553 356.58887
344.0 0.002907 356.47714 356.60800
363.0 0.002755 356.50885 356.62851
325.0 0.003077 356.54059 356.65024
353.0 0.002833 356.57239 356.67300
324.0 0.003086 356.60425 356.69675
400.0 0.002500 356.63617 356.72128
374.0 0.002674 356.66812 356.74655
352.0 0.002841 356.70013 356.77252
338.0 0.002959 356.73221 356.79907
319.0 0.003135 356.76434 356.82617
354.0 0.002825 356.79651 356.85379
361.0 0.002770 356.82874 356.88184
360.0 0.002778 356.86105 356.85397
359.0 0.002786 356.89340 356.85724
346.0 0.002890 356.92578 356.89026
326.0 0.003067 356.95822 356.92331
361.0 0.002770 356.99075 356.95642
369.0 0.002710 357.02332 356.98959
359.0 0.002786 357.05594 357.02280
377.0 0.002653 357.08856 359.89090
343.0 0.002915 357.12131 360.03290
349.0 0.002865 357.15408 361.62799
353.0 0.002833 357.18692 361.83948
382.0 0.002618 357.21979 362.06183
377.0 0.002653 357.25272 362.29587
366.0 0.002732 357.28574 362.54263
372.0 0.002688 357.31876 362.80319
352.0 0.002841 357.35187 363.07870
343.0 0.002915 357.38498 363.37048
303.0 0.003300 357.41821 363.68015
343.0 0.002915 357.45148 364.00928
358.0 0.002793 357.48477 364.35968
358.0 0.002793 357.51810 364.73355
321.0 0.003115 357.55154 365.13324
368.0 0.002717 357.58502 365.56137
345.0 0.002899 357.61853 366.02103
343.0 0.002915 357.65207 366.51553
323.0 0.003096 357.68570 367.04892
353.0 0.002833 357.71939 367.62561
376.0 0.002660 357.75308 368.25079
367.0 0.002725 357.78690 368.93036
353.0 0.002833 357.82071 369.73801
352.0 0.002841 357.85458 370.55057
346.0 0.002890 357.88855 371.47595
332.0 0.003012 357.92249 372.45834
324.0 0.003086 357.95654 373.54343
332.0 0.003012 357.99063 374.74670
349.0 0.002865 358.02478 376.08649
364.0 0.002747 358.05896 377.58505
348.0 0.002874 358.09323 379.26923
403.0 0.002481 358.12750 381.17133
370.0 0.002703 358.16187 383.33203
397.0 0.002519 358.19626 385.80115
420.0 0.002381 358.23068 388.64139
445.0 0.002247 358.26520 391.93210
441.0 0.002268 358.29971 395.77493
453.0 0.002208 358.33435 400.30261
427.0 0.002342 358.36899 405.68927
436.0 0.002294 358.40369 412.16833
466.0 0.002146 358.43845 420.05869
529.0 0.001890 358.47327 429.80176
566.0 0.001767 358.50809 442.03110
555.0 0.001802 358.54300 457.66956
536.0 0.001866 358.57797 478.11099
580.0 0.001724 358.61295 505.53522
614.0 0.001629 358.64801 543.50830
775.0 0.001290 358.68314 598.15942
849.0 0.001178 358.71826 680.72028
965.0 0.001036 358.75348 813.49982
1031.0 0.000970 358.78873 1045.82178
1519.0 0.000658 358.82404 1499.94702
2169.0 0.000461 358.85938 2474.45361
3826.0 0.0002614 358.89481 4310.44385
5791.0 0.0001727 358.93024 5279.25391
4181.0 0.0002392 358.96573 4309.12061
2421.0 0.000413 359.00131 2708.81177
1243.0 0.000805 359.03690 1623.42297
1131.0 0.000884 359.07254 1103.69788
1002.0 0.000998 359.10822 843.64233
825.0 0.001212 359.14398 698.62854
645.0 0.001550 359.17978 610.00555
524.0 0.001908 359.21564 552.10480
481.0 0.002079 359.25153 512.32300
438.0 0.002283 359.28745 483.90686
420.0 0.002381 359.32346 462.98746
396.0 0.002525 359.35950 447.23807
368.0 0.002717 359.39557 435.20602
405.0 0.002469 359.43173 425.97107
426.0 0.002347 359.46786 418.97113
396.0 0.002525 359.50412 413.92117
409.0 0.002445 359.54041 410.83261
375.0 0.002667 359.57675 410.17062
391.0 0.002558 359.61310 413.38159
421.0 0.002375 359.64954 424.28177
428.0 0.002336 359.68600 450.68292
465.0 0.002151 359.72253 487.70227
464.0 0.002155 359.75909 485.69254
404.0 0.002475 359.79568 456.65768
411.0 0.002433 359.83234 422.56885
354.0 0.002825 359.86908 402.24860
376.0 0.002660 359.90582 391.68436
386.0 0.002591 359.94263 385.64825
382.0 0.002618 359.97946 381.77753
387.0 0.002584 360.01636 379.06277
372.0 0.002688 360.05331 377.03302
347.0 0.002882 360.09033 375.44205
340.0 0.002941 360.12735 374.15195
346.0 0.002890 360.16440 373.07693
374.0 0.002674 360.20157 372.16364
375.0 0.002667 360.23874 371.37531
352.0 0.002841 360.27594 370.68661
380.0 0.002632 360.31323 370.07901
346.0 0.002890 360.35052 369.53885
386.0 0.002591 360.38791 369.05530
361.0 0.002770 360.42529 368.62027
328.0 0.003049 360.46277 368.22693
340.0 0.002941 360.50027 367.86996
344.0 0.002907 360.53781 367.54510
401.0 0.002494 360.57541 367.24841
353.0 0.002833 360.61304 366.97690
352.0 0.002841 360.65073 366.72778
412.0 0.002427 360.68845 366.49893
381.0 0.002625 360.72620 366.28839
366.0 0.002732 360.76404 366.09421
338.0 0.002959 360.80188 365.91516
333.0 0.003003 360.83981 365.74976
352.0 0.002841 360.87778 362.73746
354.0 0.002825 360.91577 361.25558
336.0 0.002976 360.95380 361.27628
356.0 0.002809 360.99188 361.29861
400.0 0.002500 361.03003 361.32251
327.0 0.003058 361.06818 361.34775
362.0 0.002762 361.10641 361.37418
327.0 0.003058 361.14468 361.40176
354.0 0.002825 361.18298 361.43036
333.0 0.003003 361.22134 361.45987
357.0 0.002801 361.25974 361.49020
351.0 0.002849 361.29819 361.52142
340.0 0.002941 361.33667 361.55338
331.0 0.003021 361.37521 361.58603
360.0 0.002778 361.41379 361.61935
351.0 0.002849 361.45239 361.65344
329.0 0.003040 361.49106 361.68817
338.0 0.002959 361.52975 361.72366
362.0 0.002762 361.56848 361.75998
344.0 0.002907 361.60730 361.79706
358.0 0.002793 361.64612 361.83517
346.0 0.002890 361.68503 361.87442
357.0 0.002801 361.72394 361.84464
349.0 0.002865 361.76291 361.85410
383.0 0.002611 361.80191 361.90317
350.0 0.002857 361.84094 361.95581
326.0 0.003067 361.88004 362.01398
351.0 0.002849 361.91916 362.08121
349.0 0.002865 361.95834 362.16461
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444.0 0.002252 404.30676 406.70941
410.0 0.002439 404.34280 406.93912
413.0 0.002421 404.37878 407.24649
380.0 0.002632 404.41473 407.65927
426.0 0.002347 404.45065 408.20398
392.0 0.002551 404.48654 408.88000
411.0 0.002433 404.52234 409.59311
381.0 0.002625 404.55811 410.11856
416.0 0.002404 404.59384 410.24393
429.0 0.002331 404.62955 410.05487
415.0 0.002410 404.66519 409.81378
422.0 0.002370 404.70081 409.62085
427.0 0.002342 404.73636 409.39099
450.0 0.002222 404.77185 409.03653
423.0 0.002364 404.80734 408.62915
411.0 0.002433 404.84277 408.26968
421.0 0.002375 404.87814 407.99750
409.0 0.002445 404.91348 407.81387
409.0 0.002445 404.94879 407.69919
420.0 0.002381 404.98404 407.63583
406.0 0.002463 405.01926 407.61234
444.0 0.002252 405.05441 407.61395
430.0 0.002326 405.08954 407.63678
426.0 0.002347 405.12460 407.67517
380.0 0.002632 405.15964 407.72644
415.0 0.002410 405.19464 407.78842
408.0 0.002451 405.22958 407.85947
409.0 0.002445 405.26447 407.93887
405.0 0.002469 405.29932 408.02560
395.0 0.002532 405.33414 408.11923
443.0 0.002257 405.36890 408.21985
453.0 . . .
