Structure of strontium barium niobate Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range 0.32 {łeq} <i>x</i> {łeq} 0.82
Podlozhenov, Sergey; Graetsch, Heribert A.; Schneider, Julius; Ulex, Michael; Woehlecke, Manfred; Betzler, Klaus; Acta Crystallographica Section B 62 (2006) 960–965; doi:10.1107/S0108768106038869

data_2100721
_publ_section_title
;
 Structure of strontium barium niobate
 Sr~<i>x~</i>Ba~1{-~<i>x</i>}Nb~2~O~6~ (SBN) in the composition range
 0.32 {\/leq} <i>x</i> {\/leq} 0.82
;
_journal_coeditor_code           WS5047
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              960
_journal_page_last               965
_journal_paper_doi               10.1107/S0108768106038869
_journal_volume                  62
_journal_year                    2006
_chemical_formula_analytical     'Ba0.39 Nb2 O6 Sr0.61'
_chemical_formula_moiety         'Ba0.39 Nb2 O6 Sr0.61'
_chemical_formula_sum            'Ba0.39 Nb2 O6 Sr0.61'
_chemical_formula_weight         388.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   12.4575(7)
_cell_length_b                   12.4575(7)
_cell_length_c                   3.9382(3)
_cell_measurement_reflns_used    8284
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3
_cell_volume                     611.17(7)
_computing_cell_refinement       'CrysAlisCCD Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlisCCD Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisREDOxford Diffraction, 2002)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         39.50
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    14.306
_exptl_absorpt_correction_T_max  0.26710
_exptl_absorpt_correction_T_min  0.12962
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'after shape optimisation'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             875.3
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_size_rad          0.097
_refine_diff_density_max         2.538
_refine_diff_density_min         -3.171
_refine_ls_abs_structure_details 'Flack H D (1983), 866 Friedel pairs'
_refine_ls_extinction_coef       0.0108(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.3182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                1740
_reflns_number_total             2096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5047.cif
_cod_data_source_block           shape137
_cod_database_code               2100721