Designing new n=2 Sillen‒Aurivillius phases by lattice-matched substitutions in the halide and [Bi2O2]2+ layers
Liu, Samuel; Blanchard, Peter E.R.; Avdeev, Maxim; Kennedy, Brendan J.; Ling, Chris D.; Journal of Solid State Chemistry 205 (2013) 165–170; doi:10.1016/j.jssc.2013.07.004

data_1562576
_publ_section_title
;
 Designing new n=2 Sillen--Aurivillius phases by lattice-matched
 substitutions in the halide and [Bi2O2]2+ layers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              165
_journal_page_last               170
_journal_paper_doi               10.1016/j.jssc.2013.07.004
_journal_volume                  205
_journal_year                    2013
_chemical_formula_sum            'Bi3 Br Nb2 O11 Sr2'
_chemical_formula_weight         1243.89
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.92306(7)
_cell_length_b                   3.92306
_cell_length_c                   18.6066(6)
_cell_volume                     286.363(11)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.4395
_exptl_absorpt_correction_T_max  0.06418
_exptl_absorpt_correction_T_min  0.00334
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      2.0000    
Correction is not refined.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        163.95
_pd_meas_2theta_range_min        2.75
_pd_meas_number_of_points        3225
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        163.6741
_pd_proc_2theta_range_min        2.4741
_pd_proc_info_datetime           2013-06-03T12:11:39
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    450.410     2:    86.2552     3:    24.0147     4:   -8.44090    
      5:    22.9623     6:    1.40729     7:    3.88320     8:    6.64076    
      9:    8.52413    10:    4.06065    
;
_pd_proc_ls_prof_R_factor        0.0557
_pd_proc_ls_prof_wR_expected     0.0370
_pd_proc_ls_prof_wR_factor       0.0759
_pd_proc_number_of_points        3225
_refine_ls_goodness_of_fit_all   2.07
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06345
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.251
_reflns_d_resolution_low         12.553
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_total             205
_cod_data_source_file            JSSC-2013-205-165.cif
_cod_data_source_block           SRBR300K
_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 (539 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 (180 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        286.364(16)
_cod_original_formula_sum        'Bi3.00 Br Nb2 O11 Sr2.00'
_cod_database_code               1562576
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000