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_1562618
_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