#------------------------------------------------------------------------------
#$Date: 2021-05-17 12:50:36 +0300 (Mon, 17 May 2021) $
#$Revision: 265283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562618.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_1562618
loop_
_publ_author_name
'Zibrov, Igor P.'
'Filonenko, Vladimir P.'
'Zakharov, Nikolai D.'
'Werner, Peter'
'Drobot, Dmitrii V.'
'Nikishina, Elena E.'
'Lebedeva, Elena N.'
_publ_section_title
;
 New high pressure rare earth tantalates RExTa2O5+1.5x (RE=La, Eu, Yb)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              240
_journal_page_last               246
_journal_paper_doi               10.1016/j.jssc.2013.03.057
_journal_volume                  203
_journal_year                    2013
_chemical_formula_structural     'YB0.051 TA2 O5.077'
_chemical_formula_sum            'O8 Ta3 Yb0.08'
_chemical_formula_weight         684.16
_chemical_name_common            'Ytterbium Tantalate'
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.45571(20)
_cell_length_b                   7.38526(13)
_cell_length_c                   6.89231(10)
_cell_measurement_temperature    298(2)
_cell_volume                     532.211(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  'Imaging Plate Guinier Camera 670 (Huber)'
_diffrn_radiation_monochromator  'Primary, curved Ge (111)'
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_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.
;
_exptl_crystal_density_diffrn    8.539
_exptl_crystal_density_method    'not measured'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        100.495
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        19500
_pd_meas_scan_method             fixed
_pd_phase_name                   'from C:/GSAS/MyWork/TALA837TG.EXP'
_pd_prep_cool_rate               20
_pd_prep_pressure                0.10
_pd_prep_temperature             723
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        100.50416
_pd_proc_2theta_range_min        3.00916
_pd_proc_info_datetime           2013-03-02T13:31:25
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    303.538     2:   -112.194     3:    67.2291     4:   -11.4161    
      5:    4.41625     6:   -6.38333     7:    15.4049     8:   -14.3602    
      9:    16.6277    10:   -5.63344    11:    8.54216    12:   -11.7573    
     13:    7.29359    14:   -6.15904    15:    6.98909    16:   -4.75763    
     17:    3.60706    18:   -7.54504    19:   0.764806    20:   -1.86706    
     21:   -1.54645    22:   -2.90449    23:    2.17119    24:   -1.62514    
     25:   -2.57561    26:   0.162600    27:   -1.72242    28:  -0.871321    
     29:   0.498622    30:   -1.88529    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =  162.025 #3(GW)   =  -24.872
 #4(LX)   =   10.913 #5(LY)   =    0.000 #6(trns) =   -0.938
 #7(asym) =   9.0586 #8(shft) =  -0.5686 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0564
_pd_proc_ls_prof_wR_expected     0.0538
_pd_proc_ls_prof_wR_factor       0.0741
_pd_proc_number_of_points        19500
_pd_spec_mounting                ' ?'
_pd_spec_size_axial              8
_pd_spec_size_equat              0.1
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09022
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            Yb0051Ta2O5077.cif
_cod_data_source_block           YB0.051TA2O5.077_publ
_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 (67 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 (53 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        532.211(12)
_cod_database_code               1562618
_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
3 +x+1/2,-y+1/2,+z
4 -x,-y,+z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x+1/2,+y+1/2,-z
-4 +x,+y,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -x,+y,+z+1/2
103 +x,-y,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +x,-y,-z+1/2
-103 -x,+y,-z+1/2
-104 +x+1/2,+y+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
Ta Ta1 0.23281(12) 0.23938(26) 0.0 1.0 Uiso 0.0364(5) 8
Ta Ta2 0.0 0.0 0.25 1.0 Uiso 0.0277(6) 4
O O1 0.3473(6) 0.3249(10) 0.2150(13) 1.0 Uiso 0.025 16
O O2 0.1596(10) 0.4558(22) 0.0 1.0 Uiso 0.025 8
O O3 0.0603(12) 0.1165(15) 0.0 1.0 Uiso 0.025 8
Yb Yb 0.0 0.5 0.25 0.077 Uiso 0.037 4
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
Ta 12.0 0.000 0.000 29.2024 1.77333 15.2293 9.37046 14.5135 0.29598 4.76492
63.3644 9.24354 International_Tables_Vol_C
O 32.0 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
Yb 0.308 0.000 0.000 28.6641 1.98890 15.4345 0.25712 15.3087 10.6647 2.98963
100.417 7.56672 International_Tables_Vol_C
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 Ta1 O1 95.2(4) 1_555 . -4_555 n
O1 Ta1 O1 163.69(29) 1_555 . 104_554 n
O1 Ta1 O1 68.50(28) 1_555 . -101_665 n
O1 Ta1 O2 88.49(32) 1_555 . 1_555 n
O1 Ta1 O3 132.39(21) 1_555 . 1_555 n
O1 Ta1 O1 68.50(28) -4_555 . 104_554 n
O1 Ta1 O1 163.69(29) -4_555 . -101_665 n
O1 Ta1 O2 88.49(32) -4_555 . 1_555 n
O1 Ta1 O3 132.39(21) -4_555 . 1_555 n
O1 Ta1 O1 127.8(4) 104_554 . -101_665 n
O1 Ta1 O2 91.74(25) 104_554 . 1_555 n
O1 Ta1 O3 63.92(19) 104_554 . 1_555 n
O1 Ta1 O2 91.74(25) -101_665 . 1_555 n
O1 Ta1 O3 63.92(19) -101_444 . 1_555 n
O2 Ta1 O3 91.1(5) 1_555 . 1_555 n
O1 Ta2 O1 166.6(5) 2_545 . 3_455 n
O1 Ta2 O1 79.0(4) 2_545 . -101_665 n
O1 Ta2 O1 102.6(4) 2_545 . -104_555 n
O1 Ta2 O3 85.8(4) 2_545 . 1_555 n
O1 Ta2 O3 82.9(4) 2_545 . 4_555 n
O1 Ta2 O3 127.2(4) 2_545 . 102_334 n
O1 Ta2 O3 66.0(4) 2_545 . 103_334 n
O1 Ta2 O1 102.6(4) 3_455 . -101_665 n
O1 Ta2 O1 79.0(4) 3_455 . -104_555 n
O1 Ta2 O3 82.9(4) 3_455 . 1_555 n
O1 Ta2 O3 85.8(4) 3_455 . 4_555 n
O1 Ta2 O3 66.0(4) 3_455 . 102_334 n
O1 Ta2 O3 127.2(4) 3_455 . 103_334 n
O1 Ta2 O1 166.6(5) -101_665 . -104_555 n
O1 Ta2 O3 66.0(4) -101_444 . 1_555 n
O1 Ta2 O3 127.2(4) -101_444 . 4_555 n
O1 Ta2 O3 82.9(4) -101_444 . 102_334 n
O1 Ta2 O3 85.8(4) -101_444 . 103_334 n
O1 Ta2 O3 127.2(4) -104_334 . 1_555 n
O1 Ta2 O3 66.0(4) -104_334 . 4_555 n
O1 Ta2 O3 85.8(4) -104_334 . 102_334 n
O1 Ta2 O3 82.9(4) -104_334 . 103_334 n
O3 Ta2 O3 63.5(5) 1_555 . 4_555 n
O3 Ta2 O3 129.8(6) 1_555 . 102_334 n
O3 Ta2 O3 143.7(7) 1_555 . 103_334 n
O3 Ta2 O3 143.7(7) 4_555 . 102_334 n
O3 Ta2 O3 129.8(6) 4_555 . 103_334 n
O3 Ta2 O3 63.5(5) 102_334 . 103_334 n
Ta1 O1 Ta1 111.50(28) 1_555 . 104_555 n
Ta1 O1 Ta2 138.0(4) 1_555 . 2_555 n
Ta1 O1 Ta2 109.1(4) 104_555 . 2_555 n
Ta1 O2 Yb 114.8(5) 1_555 . 1_555 n
Ta1 O2 Yb 114.8(5) 1_555 . -1_565 n
Yb O2 Yb 90.7(4) 1_555 . -1_565 n
Ta1 O3 Ta2 117.95(33) 1_555 . 1_555 n
Ta1 O3 Ta2 117.95(33) 1_555 . -1_555 n
Ta2 O3 Ta2 116.5(5) 1_555 . -1_555 n
O2 Yb O2 89.3(4) 1_555 . 4_565 n
O2 Yb O2 164.5(8) 1_555 . 102_555 n
O2 Yb O2 92.8(4) 1_555 . 103_565 n
O2 Yb Yb 44.63(18) 1_555 . -1_565 n
O2 Yb Yb 135.37(18) 1_555 . -1_566 n
O2 Yb O2 92.8(4) 4_565 . 102_555 n
O2 Yb O2 164.5(8) 4_565 . 103_565 n
O2 Yb Yb 44.63(18) 4_565 . -1_565 n
O2 Yb Yb 135.37(18) 4_565 . -1_566 n
O2 Yb O2 89.3(4) 102_555 . 103_565 n
O2 Yb Yb 135.37(18) 102_334 . -1_565 n
O2 Yb Yb 44.63(18) 102_334 . -1_566 n
O2 Yb Yb 135.37(18) 103_344 . -1_565 n
O2 Yb Yb 44.63(18) 103_344 . -1_566 n
Yb Yb Yb 180.0 -1_565 . -1_566 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
Ta1 O1 2.007(8) . 1_555 n
Ta1 O1 2.007(8) . -4_555 n
Ta1 O1 2.187(8) . 104_554 n
Ta1 O1 2.187(8) . -101_444 n
Ta1 O2 1.772(15) . 1_555 n
Ta1 O2 2.377(15) . 2_545 n
Ta1 O3 2.019(11) . 1_555 n
Ta1 Yb 3.5495(14) . 1_555 n
Ta1 Yb 3.7281(14) . 2_545 n
Ta1 Yb 3.5495(14) . -1_565 n
Ta1 Yb 3.7281(14) . -2_555 n
Ta2 O1 2.069(6) . 2_545 n
Ta2 O1 2.069(6) . 3_455 n
Ta2 O1 2.069(6) . -101_444 n
Ta2 O1 2.069(6) . -104_334 n
Ta2 O3 2.026(5) . 1_555 n
Ta2 O3 2.026(5) . 4_555 n
Ta2 O3 2.026(5) . 102_555 n
Ta2 O3 2.026(5) . 103_555 n
Ta2 Yb 3.69263(7) . 1_545 n
Ta2 Yb 3.69263(7) . 1_555 n
O1 Ta1 2.007(8) . 1_555 n
O1 Ta1 2.187(8) . 104_555 n
O1 Ta2 2.069(6) . 2_555 n
O1 Yb 2.892(7) . 2_545 n
O2 Ta1 1.772(15) . 1_555 n
O2 Ta1 2.377(15) . 2_555 n
O2 Yb 2.421(7) . 1_555 n
O2 Yb 2.421(7) . -1_565 n
O3 Ta1 2.019(11) . 1_555 n
O3 Ta2 2.026(5) . 1_555 n
O3 Ta2 2.026(5) . -1_555 n
O3 O3 2.133(21) . 4_555 n
Yb Ta1 3.5495(14) . 1_555 n
Yb Ta1 3.7281(14) . 2_555 n
Yb Ta1 3.7281(14) . 3_455 n
Yb Ta1 3.5495(14) . 4_565 n
Yb Ta1 3.7281(14) . 101_455 n
Yb Ta1 3.5495(14) . 102_555 n
Yb Ta1 3.5495(14) . 103_565 n
Yb Ta1 3.7281(14) . 104_555 n
Yb Ta2 3.69263(7) . 1_555 n
Yb Ta2 3.69263(7) . 1_565 n
Yb O1 2.892(7) . 2_555 n
Yb O1 2.892(7) . 3_455 n
Yb O1 2.892(7) . -101_444 n
Yb O1 2.892(7) . -104_344 n
Yb O2 2.421(7) . 1_555 n
Yb O2 2.421(7) . 4_565 n
Yb O2 2.421(7) . 102_555 n
Yb O2 2.421(7) . 103_565 n
Yb Yb 3.44615(5) . -1_565 n
Yb Yb 3.44615(5) . -1_566 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
606.0 0.001650 620.43481 620.43073
634.0 0.001577 618.72241 618.71869
667.0 0.001499 617.02472 617.02087
627.0 0.001595 615.34119 615.33752
628.0 0.001592 613.67145 613.66809
604.0 0.001656 612.01556 612.01227
608.0 0.001645 610.37378 610.37079
603.0 0.001658 608.74548 608.74243
583.0 0.001715 607.13092 607.12781
617.0 0.001621 605.52936 605.52667
598.0 0.001672 603.94165 603.93884
572.0 0.001748 602.36670 602.36444
605.0 0.001653 600.80481 600.80261
615.0 0.001626 599.25610 599.25403
609.0 0.001642 597.72015 597.71808
590.0 0.001695 596.19696 596.19489
578.0 0.001730 594.68616 594.68427
588.0 0.001701 593.18787 593.18646
555.0 0.001802 591.70233 591.70074
552.0 0.001812 590.22870 590.22748
574.0 0.001742 588.76740 588.76611
573.0 0.001745 587.31812 587.31714
577.0 0.001733 585.88092 585.87970
610.0 0.001639 584.45538 584.45435
560.0 0.001786 583.04156 583.04065
548.0 0.001825 581.63940 581.63873
550.0 0.001818 580.24878 580.24817
576.0 0.001736 578.86963 578.86908
584.0 0.001712 577.50159 577.50104
556.0 0.001799 576.14520 576.14484
526.0 0.001901 574.79968 574.79926
547.0 0.001828 573.46533 573.46497
565.0 0.001770 572.14166 572.14154
591.0 0.001692 570.82922 570.82880
597.0 0.001675 569.52698 569.52686
597.0 0.001675 568.23560 568.23572
580.0 0.001724 566.95496 566.95490
599.0 0.001669 565.68451 565.68469
593.0 0.001686 564.42450 564.42474
590.0 0.001695 563.17499 563.17517
566.0 0.001767 561.93524 561.93549
562.0 0.001779 560.70587 560.70605
544.0 0.001838 559.48657 559.48688
541.0 0.001848 558.27698 558.27722
542.0 0.001845 557.07721 557.07770
552.0 0.001812 555.88745 555.88763
511.0 0.001957 554.70709 554.70758
563.0 0.001776 553.53632 553.53687
584.0 0.001712 552.37500 552.37549
584.0 0.001712 551.22314 551.22363
578.0 0.001730 550.08057 550.08136
558.0 0.001792 548.94739 548.94800
533.0 0.001876 547.82324 547.82391
541.0 0.001848 546.70813 546.70886
555.0 0.001802 545.60211 545.60291
556.0 0.001799 544.50507 544.50610
583.0 0.001715 543.41656 543.41766
553.0 0.001808 542.33734 542.33801
548.0 0.001825 541.26648 541.26721
547.0 0.001828 540.20422 540.20490
511.0 0.001957 539.15051 539.15131
528.0 0.001894 538.10541 538.10632
537.0 0.001862 537.06873 537.06952
521.0 0.001919 536.03992 536.04102
543.0 0.001842 535.01984 535.02069
518.0 0.001931 534.00775 534.00848
500.0 0.002000 533.00397 533.00500
516.0 0.001938 532.00812 532.00879
545.0 0.001835 531.02026 531.02100
570.0 0.001754 530.04004 530.04071
545.0 0.001835 529.06769 529.06866
543.0 0.001842 528.10333 528.10437
545.0 0.001835 527.14661 527.14746
519.0 0.001927 526.19739 526.19830
489.0 0.002045 525.25562 525.25665
532.0 0.001880 524.32172 524.32288
542.0 0.001845 523.39514 523.39594
557.0 0.001795 522.47607 522.47687
562.0 0.001779 521.56390 521.56494
551.0 0.001815 520.65936 520.66028
527.0 0.001898 519.76166 519.76245
546.0 0.001832 518.87152 518.87231
549.0 0.001821 517.98816 517.98901
521.0 0.001919 517.11194 517.11279
510.0 0.001961 516.24249 516.24335
503.0 0.001988 515.38013 515.38086
491.0 0.002037 514.52417 514.52515
512.0 0.001953 513.67548 513.67639
504.0 0.001984 512.83337 512.83417
514.0 0.001946 511.99786 511.99875
526.0 0.001901 511.16891 511.16974
540.0 0.001852 510.34686 510.34753
527.0 0.001898 509.53076 509.53149
528.0 0.001894 508.72137 508.72205
522.0 0.001916 507.91840 507.91904
510.0 0.001961 507.12170 507.12256
499.0 0.002004 506.33127 506.33200
499.0 0.002004 505.54700 505.54770
485.0 0.002062 504.76907 504.76981
491.0 0.002037 503.99713 503.99786
486.0 0.002058 503.23141 503.23190
500.0 0.002000 502.47153 502.47226
504.0 0.001984 501.71777 501.71851
495.0 0.002020 500.96991 500.97049
518.0 0.001931 500.22794 500.22845
509.0 0.001965 499.49161 499.49207
477.0 0.002096 498.76111 498.76172
516.0 0.001938 498.03644 498.03693
524.0 0.001908 497.31757 497.31790
530.0 0.001887 496.60413 496.60455
496.0 0.002016 495.89618 495.89682
465.0 0.002151 495.19409 495.19452
459.0 0.002179 494.49731 494.49762
474.0 0.002110 493.80594 493.80637
479.0 0.002088 493.12024 493.12048
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304.0 . . .
