#------------------------------------------------------------------------------
#$Date: 2021-05-17 12:41:11 +0300 (Mon, 17 May 2021) $
#$Revision: 265280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562615.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_1562615
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     'LA0.075 TA2 O5.113 (H2O)0.47'
_chemical_formula_sum            'La0.11 O8.7 Ta3'
_chemical_formula_weight         697.76
_chemical_name_common            'Lanthanum Tantalate Hydrate'
_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                   10.87288(11)
_cell_length_b                   7.26110(7)
_cell_length_c                   6.84009(5)
_cell_measurement_temperature    298(2)
_cell_volume                     540.019(9)
_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    8.582
_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/TALA993.EXP'
_pd_prep_cool_rate               100
_pd_prep_pressure                7000000
_pd_prep_temperature             1323
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        100.50619
_pd_proc_2theta_range_min        3.01119
_pd_proc_info_datetime           2013-03-02T13:13:30
_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:    267.077     2:   -84.6887     3:    32.2442     4:   0.958115    
      5:   -11.4020     6:   -2.06245     7:    1.56122     8:   -8.20375    
      9:  -0.832491    10:    1.37437    11:   -3.80937    12:   -5.40031    
     13:    6.56428    14:   -2.57472    15:  -0.933260    16:    1.56722    
     17:  -0.373131    18:   -2.96167    19:   0.503187    20:    1.20905    
     21:   -2.95511    22:    1.91856    23:   0.510534    24:   -2.65883    
     25:   -1.36673    26:    3.67459    27:   -3.06381    28:   0.460176    
     29:   0.726505    30:   -2.79952    
;
_pd_proc_ls_peak_cutoff          0.00200
_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)   =   94.949 #3(GW)   =  -23.896
 #4(LX)   =    9.634 #5(LY)   =    0.000 #6(trns) =    0.630
 #7(asym) =   8.4672 #8(shft) =   1.9369 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=    -2.94 #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 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0615
_pd_proc_ls_prof_wR_expected     0.0525
_pd_proc_ls_prof_wR_factor       0.0865
_pd_proc_number_of_points        19500
_pd_spec_mounting                'powder on Mylar film'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              0.1
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06299
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            La0075Ta2O5113H2O047.cif
_cod_data_source_block           LA0.075TA2O5.113(0.47H2O)_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 (76 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 (46 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        540.019(7)
_cod_original_formula_sum        'La0.11 O8.70 Ta3'
_cod_database_code               1562615
_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 0.22949(7) 0.23272(14) 0.0 1.0 Uiso 0.01055(33) 8
Ta Ta2 0.0 0.0 0.25 1.0 Uiso 0.0064(4) 4
O O1 0.1475(5) 0.1917(9) 0.2969(9) 1.0 Uiso 0.0155(17) 16
O O2 0.1904(8) 0.4904(15) 0.0 1.0 Uiso 0.0155(17) 8
O O3 0.0659(8) 0.1297(12) 0.0 1.0 Uiso 0.0155(17) 8
La La 0.0 0.5 0.25 0.1132(23) Uiso 0.037 4
O H2O 0.0 0.5 0.25 0.7 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 34.8 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
La 0.453 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719
133.124 2.14678 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 130.35(31) 1_555 . -4_555 n
O1 Ta1 O1 158.59(20) 1_555 . 104_554 n
O1 Ta1 O1 70.92(25) 1_555 . -101_665 n
O1 Ta1 O2 92.39(19) 1_555 . 1_555 n
O1 Ta1 O2 93.29(18) 1_555 . 2_545 n
O1 Ta1 O3 65.25(15) 1_555 . 1_555 n
O1 Ta1 O1 70.92(25) -4_555 . 104_554 n
O1 Ta1 O1 158.59(20) -4_555 . -101_665 n
O1 Ta1 O2 92.39(19) -4_555 . 1_555 n
O1 Ta1 O2 93.29(18) -4_555 . 2_545 n
O1 Ta1 O3 65.25(15) -4_555 . 1_555 n
O1 Ta1 O1 87.73(33) 104_554 . -101_665 n
O1 Ta1 O2 83.15(24) 104_554 . 1_555 n
O1 Ta1 O2 87.11(24) 104_554 . 2_545 n
O1 Ta1 O3 136.13(16) 104_554 . 1_555 n
O1 Ta1 O2 83.15(24) -101_665 . 1_555 n
O1 Ta1 O2 87.11(24) -101_665 . 2_545 n
O1 Ta1 O3 136.13(16) -101_444 . 1_555 n
O2 Ta1 O2 166.46(23) 1_555 . 2_545 n
O2 Ta1 O3 100.0(4) 1_555 . 1_555 n
O2 Ta1 O3 93.5(4) 2_545 . 1_555 n
O1 Ta2 O1 162.82(33) 1_555 . 4_555 n
O1 Ta2 O1 83.4(4) 1_555 . -102_665 n
O1 Ta2 O1 99.20(35) 1_555 . -103_665 n
O1 Ta2 O3 64.66(25) 1_555 . 1_555 n
O1 Ta2 O3 132.35(26) 1_555 . 4_555 n
O1 Ta2 O3 80.86(29) 1_555 . 102_334 n
O1 Ta2 O3 85.03(30) 1_555 . 103_334 n
O1 Ta2 O1 99.20(35) 4_555 . -102_665 n
O1 Ta2 O1 83.4(4) 4_555 . -103_665 n
O1 Ta2 O3 132.35(26) 4_555 . 1_555 n
O1 Ta2 O3 64.66(25) 4_555 . 4_555 n
O1 Ta2 O3 85.03(30) 4_555 . 102_334 n
O1 Ta2 O3 80.86(29) 4_555 . 103_334 n
O1 Ta2 O1 162.82(33) -102_665 . -103_665 n
O1 Ta2 O3 85.03(30) -102_444 . 1_555 n
O1 Ta2 O3 80.86(29) -102_444 . 4_555 n
O1 Ta2 O3 132.35(26) -102_444 . 102_334 n
O1 Ta2 O3 64.66(25) -102_444 . 103_334 n
O1 Ta2 O3 80.86(29) -103_444 . 1_555 n
O1 Ta2 O3 85.03(30) -103_444 . 4_555 n
O1 Ta2 O3 64.66(25) -103_444 . 102_334 n
O1 Ta2 O3 132.35(26) -103_444 . 103_334 n
O3 Ta2 O3 69.4(4) 1_555 . 4_555 n
O3 Ta2 O3 126.1(5) 1_555 . 102_334 n
O3 Ta2 O3 139.7(5) 1_555 . 103_334 n
O3 Ta2 O3 139.7(5) 4_555 . 102_334 n
O3 Ta2 O3 126.1(5) 4_555 . 103_334 n
O3 Ta2 O3 69.4(4) 102_334 . 103_334 n
Ta1 O1 Ta1 109.08(25) 1_555 . 104_555 n
Ta1 O1 Ta2 104.36(27) 1_555 . 1_555 n
Ta1 O1 Ta2 141.17(31) 104_555 . 1_555 n
Ta1 O2 Ta1 140.9(5) 1_555 . 2_555 n
Ta1 O2 La 101.29(34) 1_555 . 1_555 n
Ta1 O2 La 101.29(34) 1_555 . -1_565 n
Ta1 O2 La 108.6(4) 2_555 . 1_555 n
Ta1 O2 La 108.6(4) 2_555 . -1_565 n
La O2 La 79.07(24) 1_555 . -1_565 n
Ta1 O3 Ta2 119.55(25) 1_555 . 1_555 n
Ta1 O3 Ta2 119.55(25) 1_555 . -1_555 n
Ta2 O3 Ta2 110.6(4) 1_555 . -1_555 n
O2 La O2 100.93(24) 1_555 . 4_565 n
O2 La O2 177.0(5) 1_555 . 102_555 n
O2 La O2 79.15(24) 1_555 . 103_565 n
O2 La La 50.47(12) 1_555 . -1_565 n
O2 La La 129.53(12) 1_555 . -1_566 n
O2 La O2 79.15(24) 4_565 . 102_555 n
O2 La O2 177.0(5) 4_565 . 103_565 n
O2 La La 50.47(12) 4_565 . -1_565 n
O2 La La 129.53(12) 4_565 . -1_566 n
O2 La O2 100.93(24) 102_555 . 103_565 n
O2 La La 129.53(12) 102_334 . -1_565 n
O2 La La 50.47(12) 102_334 . -1_566 n
O2 La La 129.53(12) 103_344 . -1_565 n
O2 La La 50.47(12) 103_344 . -1_566 n
La La La 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 2.238(6) . 1_555 n
Ta1 O1 2.238(6) . -4_555 n
Ta1 O1 2.005(6) . 104_554 n
Ta1 O1 2.005(6) . -101_444 n
Ta1 O2 1.919(11) . 1_555 n
Ta1 O2 1.963(11) . 2_545 n
Ta1 O3 1.929(8) . 1_555 n
Ta1 La 3.5940(8) . 1_555 n
Ta1 La 3.5940(8) . -1_565 n
Ta2 O1 2.148(6) . 1_555 n
Ta2 O1 2.148(6) . 4_555 n
Ta2 O1 2.148(6) . -102_444 n
Ta2 O1 2.148(6) . -103_444 n
Ta2 O3 2.080(5) . 1_555 n
Ta2 O3 2.080(5) . 4_555 n
Ta2 O3 2.080(5) . 102_555 n
Ta2 O3 2.080(5) . 103_555 n
Ta2 La 3.630550(30) . 1_545 n
Ta2 La 3.630550(30) . 1_555 n
O1 Ta1 2.238(6) . 1_555 n
O1 Ta1 2.005(6) . 104_555 n
O1 Ta2 2.148(6) . 1_555 n
O1 La 2.772(7) . 1_555 n
O2 Ta1 1.919(11) . 1_555 n
O2 Ta1 1.963(11) . 2_555 n
O2 La 2.686(7) . 1_555 n
O2 La 2.686(7) . -1_565 n
O3 Ta1 1.929(8) . 1_555 n
O3 Ta2 2.080(5) . 1_555 n
O3 Ta2 2.080(5) . -1_555 n
La Ta1 3.5940(8) . 1_555 n
La Ta1 3.5940(8) . 4_565 n
La Ta1 3.5940(8) . 102_555 n
La Ta1 3.5940(8) . 103_565 n
La Ta2 3.630550(30) . 1_555 n
La Ta2 3.630550(30) . 1_565 n
La O1 2.772(7) . 1_555 n
La O1 2.772(7) . 4_565 n
La O1 2.772(7) . -102_454 n
La O1 2.772(7) . -103_444 n
La O2 2.686(7) . 1_555 n
La O2 2.686(7) . 4_565 n
La O2 2.686(7) . 102_555 n
La O2 2.686(7) . 103_565 n
La La 3.420050(30) . -1_565 n
La La 3.420050(30) . -1_566 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
406.0 0.002463 384.63882 384.63977
398.0 0.002513 384.73676 384.73761
373.0 0.002681 384.83188 384.83264
378.0 0.002646 384.92401 384.92474
372.0 0.002688 385.01334 385.01398
369.0 0.002710 385.09985 385.10043
364.0 0.002747 385.18338 385.18405
360.0 0.002778 385.26419 385.26471
378.0 0.002646 385.34201 385.34265
386.0 0.002591 385.41714 385.41772
411.0 0.002433 385.48947 385.48990
389.0 0.002571 385.55905 385.55942
387.0 0.002584 385.62576 385.62616
385.0 0.002597 385.68976 385.69016
402.0 0.002488 385.75085 385.75134
404.0 0.002475 385.80942 385.80969
392.0 0.002551 385.86514 385.86548
395.0 0.002532 385.91815 385.91843
367.0 0.002725 385.96844 385.96884
374.0 0.002674 386.01608 386.01633
377.0 0.002653 386.06113 386.06128
364.0 0.002747 386.10333 386.10349
361.0 0.002770 386.14304 386.14310
376.0 0.002660 386.18002 386.18027
381.0 0.002625 386.21442 386.21448
389.0 0.002571 386.24625 386.24634
381.0 0.002625 386.27536 386.27548
382.0 0.002618 386.30200 386.30212
369.0 0.002710 386.32608 386.32611
354.0 0.002825 386.34760 386.34766
363.0 0.002755 386.36664 386.36658
354.0 0.002825 386.38312 386.38306
378.0 0.002646 386.39706 386.39700
407.0 0.002457 386.40860 386.40854
401.0 0.002494 386.41766 386.41754
376.0 0.002660 386.42422 386.42422
419.0 0.002387 386.42853 386.42838
415.0 0.002410 386.43018 386.43008
397.0 0.002519 386.42957 386.42935
404.0 0.002475 386.42661 386.42648
414.0 0.002415 386.42114 386.42102
395.0 0.002532 386.41336 386.41330
378.0 0.002646 386.40347 386.40326
378.0 0.002646 386.39105 386.39093
374.0 0.002674 386.37646 386.37619
361.0 0.002770 386.35956 386.35934
386.0 0.002591 386.34039 386.34015
389.0 0.002571 386.31891 386.31873
398.0 0.002513 386.29529 386.29501
384.0 0.002604 386.26935 386.26920
405.0 0.002469 386.24149 386.24115
433.0 0.002309 386.21115 386.21094
398.0 0.002513 386.17889 386.17868
374.0 0.002674 386.14447 386.14413
378.0 0.002646 386.10791 386.10770
363.0 0.002755 386.06927 386.06885
375.0 0.002667 386.02844 386.02817
384.0 0.002604 385.98563 385.98538
397.0 0.002519 385.94080 385.94049
401.0 0.002494 385.89401 385.89371
421.0 0.002375 385.84515 385.84482
454.0 0.002203 385.79422 385.79398
416.0 0.002404 385.74146 385.74115
388.0 0.002577 385.68677 385.68646
393.0 0.002545 385.63010 385.62970
393.0 0.002545 385.57156 385.57111
415.0 0.002410 385.51105 385.51074
415.0 0.002410 385.44882 385.44839
418.0 0.002392 385.38458 385.38416
419.0 0.002387 385.31866 385.31833
419.0 0.002387 385.25073 385.25046
418.0 0.002392 385.18121 385.18088
409.0 0.002445 385.10980 385.10944
411.0 0.002433 385.03668 385.03638
416.0 0.002404 384.96191 384.96155
406.0 0.002463 384.88541 384.88504
396.0 0.002525 384.80716 384.80685
381.0 0.002625 384.72726 384.72696
390.0 0.002564 384.64566 384.64529
394.0 0.002538 384.56244 384.56210
385.0 0.002597 384.47772 384.47729
364.0 0.002747 384.39114 384.39084
350.0 0.002857 384.30334 384.30292
370.0 0.002703 384.21378 384.21344
378.0 0.002646 384.12268 384.12231
377.0 0.002653 384.03012 384.02975
407.0 0.002457 383.93597 383.93567
393.0 0.002545 383.84039 383.83997
368.0 0.002717 383.74341 383.74289
388.0 0.002577 383.64493 383.64465
399.0 0.002506 383.54504 383.54465
367.0 0.002725 383.44385 383.44339
373.0 0.002681 383.34103 383.34079
371.0 0.002695 383.23718 383.23679
377.0 0.002653 383.13162 383.13138
384.0 0.002604 383.02499 383.02463
369.0 0.002710 382.91699 382.91663
353.0 0.002833 382.80768 382.80731
363.0 0.002755 382.69714 382.69687
381.0 0.002625 382.58539 382.58496
369.0 0.002710 382.47226 382.47192
387.0 0.002584 382.35809 382.35773
396.0 0.002525 382.24268 382.24228
395.0 0.002532 382.12613 382.12570
374.0 0.002674 382.00827 382.00800
374.0 0.002674 381.88934 381.88904
377.0 0.002653 381.76941 381.76913
358.0 0.002793 381.64835 381.64798
353.0 0.002833 381.52618 381.52579
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194.0 0.00515 191.93559 201.11536
209.0 0.00478 191.59753 200.82166
209.0 0.00478 191.25337 200.53085
198.0 0.00505 190.90181 200.24217
198.0 0.00505 190.54384 199.95703
200.0 0.00500 190.17880 199.67528
204.0 0.00490 189.80611 199.39677
196.0 0.00510 189.42667 199.12296
201.0 0.00498 189.03990 198.85374
196.0 0.00510 188.64507 198.58894
249.0 0.00402 188.24315 198.33020
216.0 0.00463 187.83362 198.07739
210.0 0.00476 187.41560 197.83026
205.0 0.00488 186.99025 197.59047
202.0 0.00495 186.55684 197.35814
197.0 0.00508 186.11456 197.13278
194.0 0.00515 185.66470 196.91632
202.0 0.00495 185.20561 196.70772
210.0 0.00476 184.73874 196.50887
201.0 0.00498 184.26315 196.31934
199.0 . . .
