Aqueous Synthesis and Structural Comparison of Rare Earth Niobates and Tantalates: (La,K,◻)2Nb2O7−x(OH)2and Ln2Ta2O7(OH)2(◻ = vacancy; Ln = La−Sm)
Nyman, May; Rodriguez, Mark A.; Alam, Todd M.; Anderson, Travis M.; Ambrosini, Andrea; Chemistry of Materials 21 (2009) 2201–; doi:10.1021/cm9001509

data_4001007
_publ_section_title
;
 Aqueous Synthesis and Structural Comparison of Rare Earth Niobates and
 Tantalates: (La,K,&#x25FB;)2Nb2O7&#x2212;x(OH)2and Ln2Ta2O7(OH)2(&#x25FB;
 = vacancy; Ln = La&#x2212;Sm)
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2201
_journal_paper_doi               10.1021/cm9001509
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'K0.05 La0.91 Nb1.0 O4.10'
_chemical_formula_sum            'K0.05 La0.91 Nb O4.1'
_chemical_formula_weight         287.26
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2009-01-03T23:49
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-01-03T23:49  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.283(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.0652(2)
_cell_length_b                   3.9413(1)
_cell_length_c                   6.7477(1)
_cell_measurement_temperature    298(2)
_cell_volume                     373.966(12)
_computing_structure_refinement  GSAS
_computing_structure_solution    'FOX (ver. 1.7.5.1)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41317
_exptl_absorpt_correction_T_max  0.99301
_exptl_absorpt_correction_T_min  0.99301
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.10000E-01
Correction is not refined.
;
_exptl_crystal_density_diffrn    5.102
_pd_block_id                     2009-01-03T23:49|LANBO4_SOLVE|1|1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_number_of_points        49498
_pd_phase_name                   LaNbO4
_pd_proc_info_datetime           2009-01-03T23:49:58
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:   -5.95839     2:    29.3268     3:   -2.86522    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.94093  h= 0.000  k= 2.000  l= 0.000
 Prefered orientation correction range: Min=   0.91272, Max=   1.20041
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 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        0.0590
_pd_proc_ls_prof_wR_expected     0.0451
_pd_proc_ls_prof_wR_factor       0.0779
_pd_proc_number_of_points        49498
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.73
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03372
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.604
_reflns_d_resolution_low         7.031
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_total             1779
_cod_data_source_file            cm9001509_si_001.cif
_cod_data_source_block           LANBO4_SOLVE_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (86
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (411 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        373.97(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'K0.05 La0.91 Nb1.0 O4.10'
_cod_database_code               4001007
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000