Controlling structure distortions in 3-layer ferroelectric Aurivillius oxides
Nichols, Eric J.; Shi, Jiawanjun; Huq, Ashfia; Vogel, Sven C.; Misture, Scott T.; Journal of Solid State Chemistry 197 (2013) 475–482; doi:10.1016/j.jssc.2012.09.025

data_1562810
_publ_section_title
;
 Controlling structure distortions in 3-layer ferroelectric Aurivillius
 oxides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              475
_journal_page_last               482
_journal_paper_doi               10.1016/j.jssc.2012.09.025
_journal_volume                  197
_journal_year                    2013
_chemical_formula_sum            'Ba0.08 Bi0.17 O Sr0.08 Ta0.17 Ti0.08'
_chemical_formula_weight         104.17
_space_group_IT_number           41
_space_group_name_Hall           'B -2ab 2'
_space_group_name_H-M_alt        'B 2 e b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'B 2 e b'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            48
_cell_length_a                   5.5418(7)
_cell_length_b                   5.5421(7)
_cell_length_c                   33.5960(4)
_cell_measurement_temperature    298
_cell_measurement_theta_min      90
_cell_volume                     1031.84(18)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298.0
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.066
_exptl_absorpt_correction_T_max  0.96067
_exptl_absorpt_correction_T_min  0.76097
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.33536E-01
Correction is not refined.
;
_exptl_crystal_density_diffrn    8.046
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' Oak Ridge National Laboratory '
_pd_meas_2theta_fixed            94.180
_pd_meas_number_of_points        5946
_pd_meas_scan_method             tof
_pd_phase_name                   Bi2SrBaTa2TiO12
_pd_proc_info_datetime           2012-06-12T16:28:07
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  5 terms.
 Shifted Chebyshev function of 1st kind
      1:   0.396292     2:  -6.368820E-02 3:  -1.340530E-02 4:   1.150340E-02
      5:   4.149750E-03
;
_pd_proc_ls_prof_R_factor        0.0741
_pd_proc_ls_prof_wR_expected     0.0247
_pd_proc_ls_prof_wR_factor       0.0533
_pd_proc_number_of_points        5946
_refine_ls_goodness_of_fit_all   1.93
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10907
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.500
_reflns_d_resolution_low         3.385
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              63
_reflns_limit_l_min              -64
_reflns_number_total             2291
_cod_data_source_file            Bi2SrBaTa2TiO12.cif
_cod_data_source_block           BI2SRBATa2TIO12
_cod_original_sg_symbol_H-M      'B 2 c b'
_cod_database_code               1562810
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000