The energetics of lanthanum tantalate materials
Forbes, Tori Z.; Nyman, May; Rodriguez, Mark A.; Navrotsky, Alexandra; Journal of Solid State Chemistry 183 (2010) 2516–2521; doi:10.1016/j.jssc.2010.08.024

data_1563401
_publ_section_title
;
 The energetics of lanthanum tantalate materials
;
_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2516
_journal_page_last               2521
_journal_paper_doi               10.1016/j.jssc.2010.08.024
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'O9 Pr2 Ta2'
_chemical_formula_weight         787.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.8447(24)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.0332(4)
_cell_length_b                   3.90367(21)
_cell_length_c                   6.65687(18)
_cell_volume                     364.63(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_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 3
 Surface roughness abs. correction (Suortti)
Terms =      0.0000         0.0000    
Correction is not refined.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4251
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        90.0
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2010-04-08T19:51:48
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  4 terms.
 Cosine Fourier series
      1:   -148.161     2:    495.376     3:   -231.700     4:    104.036    
;
_pd_proc_ls_prof_R_factor        0.0886
_pd_proc_ls_prof_wR_expected     0.0552
_pd_proc_ls_prof_wR_factor       0.1159
_pd_proc_number_of_points        4251
_refine_ls_goodness_of_fit_all   2.10
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08235
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.090
_reflns_d_resolution_low         7.016
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             606
_cod_data_source_file            JSSC-2010-183-2516.cif
_cod_data_source_block           Nd2Ta2O7(OH)2
_cod_depositor_comments
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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 (52 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 (38 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        364.632(21)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563401
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000