#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:28:48 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1262 $
#$URL: svn://crystallography.net/testcod/cif/4/00/00/4000043.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_4000043
loop_
_publ_author_name
'Zhou, Yongkai'
'Adams, Stefan'
'Rao, R. Prasada'
'Edwards, Doreen D.'
'Neiman, Arkady'
'Pestereva, N.'
_publ_section_title
;
 Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6335
_journal_page_last               6345
_journal_paper_doi               10.1021/cm800466y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         ' Sc2(WO4)3 '
_chemical_formula_sum            'O12 Sc2 W3'
_chemical_formula_weight         833.45
_chemical_melting_point          ' 1913K '
_chemical_name_common            ' Scandium Tungstate '
_chemical_name_systematic        ' Scandium Tungstate '
_space_group_IT_number           60
_space_group_name_Hall           '-P 2a 2n'
_space_group_name_H-M_alt        'P n c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n c a'
_audit_creation_date             2008-01-25T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-01-25T12:03  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            4
_cell_length_a                   9.62970(5)
_cell_length_b                   13.35375(7)
_cell_length_c                   9.55309(5)
_cell_measurement_temperature    950
_cell_volume                     1228.457(11)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.68
_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
2008-01-25T12:03|T11K|Zhou_Yongkai|Philips_Xpert
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        119.9874
_pd_meas_2theta_range_min        10.0144
_pd_meas_number_of_points        6470
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        119.9874
_pd_proc_2theta_range_min        10.0144
_pd_proc_info_datetime           2008-01-25T12:30:26
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    378.982     2:   -28.0866     3:  -0.803686     4:    51.3320    
      5:   -5.66943     6:    9.64221     7:   -11.0840     8:    5.58454    
      9:    10.1841    10:   -24.4693    11:    21.7270    12:   -6.03264    
;
_pd_proc_ls_peak_cutoff          0.00250
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.95758  h= 0.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.93705, Max=   1.13886
;
_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)   =    5.797 #2(GV)   =   -4.603 #3(GW)   =    2.062
 #4(GP)   =    0.000 #5(LX)   =    0.831 #6(LY)   =    5.208
 #7(S/L)  =   0.0316 #8(H/L)  =   0.0250
 #9(trns) =     0.00 #10(shft)= -12.8452
 #11(stec)=     0.00 #12(ptec)=     0.00 #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 0.0025 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0496
_pd_proc_ls_prof_wR_expected     0.0362
_pd_proc_ls_prof_wR_factor       0.0647
_pd_proc_number_of_points        6470
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06829
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         6.677
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             1827
_cod_data_source_file            cm800466y_si_020.cif
_cod_data_source_block           T950K
_cod_original_cell_volume        1228.457(13)
_cod_database_code               4000043
_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 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z+1/2
4 -x+1/2,-y,+z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z+1/2
-4 +x+1/2,+y,-z
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
Sc Sc1 0.4707(4) 0.38197(25) 0.2468(5) 1.0 Uiso 0.0275(12) 8
W W1 0.25 0.0 0.47137(16) 1.0 Uiso 0.02924(32) 4
W W2 0.11289(12) 0.35635(8) 0.39097(12) 1.0 Uiso 0.02924(32) 8
O O1 0.0907(13) 0.1263(9) 0.0666(13) 1.0 Uiso 0.0658(20) 8
O O2 0.1539(13) 0.0745(9) 0.3722(14) 1.0 Uiso 0.0658(20) 8
O O3 0.0050(13) 0.2656(10) 0.3140(12) 1.0 Uiso 0.0658(20) 8
O O4 0.3345(13) 0.4058(9) 0.0737(13) 1.0 Uiso 0.0658(20) 8
O O5 0.0569(12) 0.4735(10) 0.3211(13) 1.0 Uiso 0.0658(20) 8
O O6 0.2921(14) 0.3474(9) 0.3398(13) 1.0 Uiso 0.0658(20) 8
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
Sc 8.0 0.000 0.000 9.18900 9.02130 7.36790 0.57290 1.64090 136.108 1.46800
51.3531 1.33290 International_Tables_Vol_C
W 12.0 0.000 0.000 29.0818 1.72029 15.4300 9.22590 14.4327 0.32170 5.11982
57.0560 9.88750 International_Tables_Vol_C
O 48.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 K\a~1~ 1
1.544300 0.000 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
O1 Sc1 O2 90.7(5) -2_666 . -2_666 N
O1 Sc1 O3 95.7(5) -2_666 . -2_666 N
O1 Sc1 O4 172.2(5) -2_666 . 1_555 N
O1 Sc1 O5 80.3(5) -2_666 . 4_565 N
O1 Sc1 O6 94.8(5) -2_666 . 1_555 N
O2 Sc1 O3 88.7(5) -2_666 . -2_666 N
O2 Sc1 O4 93.0(5) -2_666 . 1_555 N
O2 Sc1 O5 92.0(5) -2_666 . 4_565 N
O2 Sc1 O6 174.3(6) -2_666 . 1_555 N
O3 Sc1 O4 91.3(5) -2_666 . 1_555 N
O3 Sc1 O5 175.9(5) -2_666 . 4_565 N
O3 Sc1 O6 92.4(5) -2_666 . 1_555 N
O4 Sc1 O5 92.7(5) 1_555 . 4_565 N
O4 Sc1 O6 81.4(5) 1_555 . 1_555 N
O5 Sc1 O6 87.3(5) 4_565 . 1_555 N
O2 W1 O2 110.3(9) 1_555 . 4_555 N
O2 W1 O4 118.7(6) 1_555 . 2_545 N
O2 W1 O4 98.3(6) 1_555 . 3_555 N
O2 W1 O4 98.3(6) 4_555 . 2_545 N
O2 W1 O4 118.7(6) 4_555 . 3_555 N
O4 W1 O4 113.8(8) 2_545 . 3_555 N
O1 W2 O3 115.5(6) 3_555 . 1_555 N
O1 W2 O5 102.1(5) 3_555 . 1_555 N
O1 W2 O6 113.4(6) 3_555 . 1_555 N
O3 W2 O5 105.6(6) 1_555 . 1_555 N
O3 W2 O6 114.1(6) 1_555 . 1_555 N
O5 W2 O6 104.3(5) 1_555 . 1_555 N
Sc1 O1 W2 154.0(7) -2_466 . 3_554 N
Sc1 O2 W1 155.7(7) -2_555 . 1_555 N
Sc1 O3 W2 149.8(8) -2_466 . 1_555 N
Sc1 O4 W1 143.9(7) 1_555 . 2_554 N
Sc1 O5 W2 169.4(7) 4_565 . 1_555 N
Sc1 O6 W2 159.3(8) 1_555 . 1_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
Sc1 O1 2.127(13) . -2_555 N
Sc1 O2 2.178(13) . -2_555 N
Sc1 O3 2.081(13) . -2_555 N
Sc1 O4 2.135(12) . 1_555 N
Sc1 O5 2.073(12) . 4_565 N
Sc1 O6 1.990(13) . 1_555 N
W1 O2 1.657(13) . 1_555 N
W1 O2 1.657(13) . 4_555 N
W1 O4 1.789(11) . 2_545 N
W1 O4 1.789(11) . 3_555 N
W2 O1 1.707(12) . 3_555 N
W2 O3 1.757(13) . 1_555 N
W2 O5 1.785(12) . 1_555 N
W2 O6 1.798(14) . 1_555 N
O1 Sc1 2.127(13) . -2_455 N
O1 W2 1.707(12) . 3_554 N
O2 Sc1 2.178(13) . -2_455 N
O2 W1 1.657(13) . 1_555 N
O3 Sc1 2.081(13) . -2_455 N
O3 W2 1.757(13) . 1_555 N
O4 Sc1 2.135(12) . 1_555 N
O4 W1 1.789(11) . 2_554 N
O5 Sc1 2.073(12) . 4_565 N
O5 W2 1.785(12) . 1_555 N
O6 Sc1 1.990(13) . 1_555 N
O6 W2 1.798(14) . 1_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
314.0 0.0 669.10803 .
293.0 0.0 665.29517 .
331.0 0.0 661.51160 .
328.0 0.0 657.75665 .
318.0 0.0 654.02997 .
310.0 0.0 650.33228 .
323.0 0.0 646.66266 .
353.0 0.0 643.02112 .
333.0 0.0 639.40820 .
321.0 0.0 635.82233 .
336.0 0.0 632.26483 .
341.0 0.0 628.73474 .
326.0 0.0 625.23212 .
314.0 0.0 621.75702 .
301.0 0.0 618.30902 .
309.0 0.0 614.88800 .
352.0 0.0 611.49384 .
332.0 0.0 608.12640 .
318.0 0.0 604.78601 .
331.0 0.0 601.47211 .
339.0 0.0 598.18457 .
325.0 0.0 594.92316 .
329.0 0.0 591.68762 .
336.0 0.0 588.47839 .
343.0 0.0 585.29517 .
343.0 0.0 582.13751 .
342.0 0.0 579.00537 .
334.0 0.0 575.89862 .
319.0 0.0 572.81720 .
319.0 0.0 569.76135 .
344.0 0.0 566.73016 .
360.0 0.0 563.72394 .
362.0 0.0 560.74243 .
350.0 0.0 557.78601 .
354.0 0.0 554.85413 .
356.0 0.0 551.94641 .
317.0 0.0 549.06299 .
300.0 0.0 546.20361 .
313.0 0.0 543.36847 .
317.0 0.0 540.55743 .
326.0 0.0 537.76996 .
321.0 0.0 535.00604 .
318.0 0.0 532.26563 .
352.0 0.0 529.54889 .
339.0 0.0 526.85553 .
355.0 0.0 524.18512 .
359.0 0.0 521.53772 .
374.0 0.0 518.91309 .
336.0 0.0 516.31171 .
351.0 0.0 513.73285 .
351.0 0.0 511.17670 .
357.0 0.0 508.64252 .
341.0 0.0 506.13083 .
327.0 0.0 503.64145 .
318.0 0.0 501.17422 .
341.0 0.0 498.72894 .
357.0 0.0 496.30536 .
350.0 0.0 493.90338 .
343.0 0.0 491.52332 .
341.0 0.0 489.16483 .
340.0 0.0 486.82761 .
332.0 0.0 484.51141 .
362.0 0.0 482.21631 .
339.0 0.0 479.94250 .
335.0 0.0 477.68976 .
347.0 0.0 475.45764 .
342.0 0.0 473.24603 .
353.0 0.0 471.05511 .
330.0 0.0 468.88467 .
356.0 0.0 466.73471 .
351.0 0.0 464.60495 .
334.0 0.0 462.49518 .
352.0 0.0 460.40546 .
328.0 0.0 458.33563 .
329.0 0.0 456.28580 .
322.0 0.0 454.25549 .
320.0 0.0 452.24466 .
333.0 0.0 450.25345 .
322.0 0.0 448.28137 .
328.0 0.0 446.32877 .
332.0 0.0 444.39542 .
342.0 0.0 442.48093 .
347.0 0.0 440.58527 .
355.0 0.0 438.70847 .
356.0 0.0 436.85056 .
342.0 0.0 435.01120 .
352.0 0.0 433.19025 .
359.0 0.0 431.38773 .
330.0 0.0 429.60352 .
317.0 0.0 427.83759 .
338.0 0.0 426.08972 .
320.0 0.0 424.35977 .
306.0 0.0 422.64755 .
339.0 0.0 420.95328 .
348.0 0.0 419.27679 .
358.0 0.0 417.61786 .
371.0 0.0 415.97617 .
357.0 0.0 414.35199 .
361.0 0.0 412.74509 .
348.0 0.0 411.15549 .
332.0 0.0 409.58282 .
339.0 0.0 408.02713 .
349.0 0.0 406.48828 .
317.0 0.0 404.96640 .
330.0 0.0 403.46097 .
325.0 0.0 401.97229 .
312.0 0.0 400.49991 .
323.0 0.0 399.04410 .
339.0 0.0 397.60449 .
350.0 0.0 396.18106 .
327.0 0.0 394.77390 .
322.0 0.0 393.38260 .
329.0 0.0 392.00714 .
320.0 0.0 390.64771 .
344.0 0.0 389.30383 .
313.0 0.0 387.97562 .
285.0 0.0 386.66296 .
330.0 0.003030 385.36563 385.37146
361.0 0.002770 384.08386 384.08960
343.0 0.002915 382.81726 382.82294
341.0 0.002933 381.56583 381.57150
358.0 0.002793 380.32950 380.33508
350.0 0.002857 379.10809 379.11359
327.0 0.003058 377.90155 377.90710
335.0 0.002985 376.70993 376.71536
304.0 0.003289 375.53296 375.53839
336.0 0.002976 374.37054 374.37598
344.0 0.002907 373.22269 373.22800
345.0 0.002899 372.08939 372.09460
338.0 0.002959 370.97031 370.97552
318.0 0.003145 369.86560 369.87079
321.0 0.003115 368.77502 368.78018
339.0 0.002950 367.69849 367.70361
345.0 0.002899 366.63605 366.64111
324.0 0.003086 365.58752 365.59250
355.0 0.002817 364.55283 364.55780
347.0 0.002882 363.53186 363.53677
351.0 0.002849 362.52444 362.52930
334.0 0.002994 361.53073 361.53555
325.0 0.003077 360.55054 360.55536
338.0 0.002959 359.58374 359.58844
345.0 0.002899 358.63016 358.63492
333.0 0.003003 357.68985 357.69443
315.0 0.003175 356.76273 356.76736
299.0 0.003344 355.84872 355.85327
313.0 0.003195 354.94766 354.95224
329.0 0.003040 354.05951 354.06400
342.0 0.002924 353.18408 353.18854
354.0 0.002825 352.32159 352.32593
351.0 0.002849 351.47162 351.47601
345.0 0.002899 350.63431 350.63861
337.0 0.002967 349.80948 349.81372
326.0 0.003067 348.99689 349.00122
345.0 0.002899 348.19687 348.20111
361.0 0.002770 347.40906 347.41321
342.0 0.002924 346.63339 346.63748
356.0 0.002809 345.86984 345.87390
346.0 0.002890 345.11823 345.12225
339.0 0.002950 344.37866 344.38269
340.0 0.002941 343.65097 343.65491
359.0 0.002786 342.93506 342.93893
355.0 0.002817 342.23071 342.23474
321.0 0.003115 341.53815 341.54202
353.0 0.002833 340.85718 340.86099
333.0 0.003003 340.18762 340.19135
362.0 0.002762 339.52948 343.56860
399.0 0.002506 338.88263 343.27649
362.0 0.002762 338.24692 345.06897
333.0 0.003003 337.62262 345.10388
365.0 0.002740 337.00934 345.27039
385.0 0.002597 336.40695 345.60880
365.0 0.002740 335.81570 346.18423
369.0 0.002710 335.23520 347.12650
365.0 0.002740 334.66556 348.89349
382.0 0.002618 334.10675 353.23560
426.0 0.002347 333.55853 363.30536
432.0 0.002315 333.02078 380.29105
461.0 0.002169 332.49356 403.32538
429.0 0.002331 331.97693 431.27036
473.0 0.002114 331.47064 462.78140
515.0 0.001942 330.97458 497.37195
529.0 0.001890 330.48877 535.24908
531.0 0.001883 330.01306 576.80469
577.0 0.001733 329.54752 622.54431
633.0 0.001580 329.09204 673.21368
709.0 0.001410 328.64645 729.69043
772.0 0.001295 328.21075 793.08215
815.0 0.001227 327.78479 864.97961
917.0 0.001091 327.36865 947.29071
980.0 0.001020 326.96216 1042.89221
1089.0 0.000918 326.56534 1155.65210
1280.0 0.000781 326.17795 1291.50391
1502.0 0.000666 325.80002 1459.56348
1808.0 0.000553 325.43152 1675.36743
2331.0 0.000429 325.07242 1968.97400
2990.0 0.0003344 324.72253 2413.11279
3747.0 0.0002669 324.38184 3151.45728
4317.0 0.0002316 324.05029 3959.85107
3794.0 0.0002636 323.72784 3615.31958
2718.0 0.000368 323.41437 2544.70166
1720.0 0.000581 323.10980 1594.35815
986.0 0.001014 322.81409 808.37164
652.0 0.001534 322.52728 511.64572
484.0 0.002066 322.24915 433.05515
413.0 0.002421 321.97968 400.26508
389.0 0.002571 321.71884 380.65549
362.0 0.002762 321.46655 367.64932
372.0 0.002688 321.22278 358.50223
367.0 0.002725 320.98743 351.78018
379.0 0.002639 320.76044 346.66608
398.0 0.002513 320.54172 342.66534
386.0 0.002591 320.33121 339.46280
388.0 0.002577 320.12897 336.84964
371.0 0.002695 319.93469 334.68234
357.0 0.002801 319.74860 332.85938
362.0 0.002762 319.57053 331.30731
355.0 0.002817 319.40030 329.97189
362.0 0.002762 319.23792 328.81238
353.0 0.002833 319.08337 327.79761
340.0 0.002941 318.93665 321.89755
332.0 0.003012 318.79758 321.50259
321.0 0.003115 318.66608 318.66797
351.0 0.002849 318.54221 318.54404
348.0 0.002874 318.42584 318.42767
383.0 0.002611 318.31696 318.31873
337.0 0.002967 318.21539 318.21719
316.0 0.003165 318.12128 318.12292
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417.0 . . .
