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_2100719
_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     'Ba0.67 Nb2 O6 Sr0.33'
_chemical_formula_moiety         'Ba0.67 Nb2 O6 Sr0.33'
_chemical_formula_sum            'Ba0.67 Nb2 O6 Sr0.33'
_chemical_formula_weight         402.26
_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                   12.4840(4)
_cell_length_b                   12.4840(4)
_cell_length_c                   3.9742(3)
_cell_measurement_reflns_used    8363
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3
_cell_volume                     619.38(5)
_computing_cell_refinement       'CrysAlisCCD Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlisCCD Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisRED Oxford 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 0.951
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         40.29
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    13.329
_exptl_absorpt_correction_T_max  0.17729
_exptl_absorpt_correction_T_min  0.09689
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'after shape optimisation'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.194
_exptl_crystal_size_rad          0.110
_refine_diff_density_max         2.178
_refine_diff_density_min         -2.794
_refine_ls_abs_structure_details 'Flack H D (1983), 807 Friedel pairs'
_refine_ls_extinction_coef       0.0137(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   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+1.1155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                1852
_reflns_number_total             2077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5047.cif
_cod_data_source_block           k2shape
_cod_database_code               2100719