Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Nb2O9
Ling, Chris D.; Avdeev, Maxim; Kutteh, Ramzi; Kharton, Vladislav V.; Yaremchenko, Aleksey A.; Fialkova, Svitlana; Sharma, Neeraj; Macquart, René B; Hoelzel, Markus; Gutmann, Matthias; Chemistry of Materials 21 (2009) 3853–; doi:10.1021/cm901644e

data_4001054
_publ_section_title
;
 Structures, Phase Transitions, Hydration, and Ionic Conductivity of
 Ba4Nb2O9
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3853
_journal_paper_doi               10.1021/cm901644e
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Ba6 H Nb3 O14'
_chemical_formula_weight         1327.69
_chemical_name_systematic        ' ?'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_audit_creation_date             2009-05-18T21:17
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-05-18T21:17  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.0327(15)
_cell_length_b                   12.4065(27)
_cell_length_c                   10.4310(32)
_cell_volume                     780.7(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.621
_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.
;
_pd_block_id                     2009-05-18T21:17|G-BA4NB2O9_298K||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        163.9
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        3199
_pd_phase_name                   'g-III-Ba4Nb2O9 298K'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        164.0002
_pd_proc_2theta_range_min        4.1002
_pd_proc_info_datetime           2009-05-18T21:17:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    1137.55     2:    272.567     3:   -67.6973     4:   -148.867    
      5:    3.71907     6:   -68.7280     7:    33.5119     8:    42.0223    
      9:    9.57417    10:   -14.4392    11:   -9.09587    12:   -11.5090    
     13:   -4.18342    14:   -27.2582    15:    3.35117    16:   -22.6440    
;
_pd_proc_ls_peak_cutoff          0.00500
_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.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0505
_pd_proc_ls_prof_wR_expected     0.0233
_pd_proc_ls_prof_wR_factor       0.0651
_pd_proc_number_of_points        3199
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.83
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08466
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.058
_reflns_d_resolution_low         7.984
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             417
_cod_data_source_file            cm901644e_si_002.cif
_cod_data_source_block           G-BA4NB2O9_298K_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 (213
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 (913 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        780.7(5)
_cod_database_code               4001054
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000