New high pressure rare earth tantalates RExTa2O5+1.5x (RE=La, Eu, Yb)
Zibrov, Igor P.; Filonenko, Vladimir P.; Zakharov, Nikolai D.; Werner, Peter; Drobot, Dmitrii V.; Nikishina, Elena E.; Lebedeva, Elena N.; Journal of Solid State Chemistry 203 (2013) 240–246; doi:10.1016/j.jssc.2013.03.057

data_1562615
_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