Structural changes of relaxor ferroelectric Sr<sub>0.52</sub>Ba<sub>0.48</sub>Nb<sub>2</sub>O<sub>6</sub> (SBN52) on quenching and reheating.
Graetsch, Heribert A.; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 820–826; doi:10.1107/S2052520617007880

data_2311739
_publ_section_title
;
 Structural changes of relaxor ferroelectric
 Sr<sub>0.52</sub>Ba<sub>0.48</sub>Nb<sub>2</sub>O<sub>6</sub> (SBN52) on
 quenching and reheating.
;
_journal_coeditor_code           DK5055SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              820
_journal_page_last               826
_journal_paper_doi               10.1107/S2052520617007880
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'barium strontium niobium oxide'
_chemical_formula_sum            'Ba0.476 Nb2 O6 Sr0.524'
_chemical_formula_weight         393.1
_space_group_IT_number           100
_space_group_name_Hall           'P 4 -2ab (x,y,1/2*z)'
_space_group_name_H-M_alt        'P 4 b m (a,b,2*c)'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 b m (a,b,2*c)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            10
_cell_length_a                   12.4693(3)
_cell_length_b                   12.4693(3)
_cell_length_c                   7.9006(3)
_cell_measurement_reflns_used    17512
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      2.84
_cell_modulation_dimension       2
_cell_volume                     1228.41(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Vesta 3'
_computing_publication_material  Jana2006
_computing_structure_refinement  'Shelxl, Jana2006'
_computing_structure_solution    'Shelxs, Jana2006'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2495
_diffrn_measured_fraction_theta_full 0.54
_diffrn_measured_fraction_theta_max 0.54
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_index_m_2_max 1
_diffrn_reflns_limit_index_m_2_min -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            42683
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.87
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.961
_exptl_absorpt_correction_T_max  0.265
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.3137
_exptl_crystal_F_000             1767
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.11
_refine_ls_abs_structure_details
'  2365 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.587(10)
_refine_ls_extinction_coef       1000(30)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.59
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    1
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.0084
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                2033
_reflns_number_total             4873
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5055sup1.cif
_cod_data_source_block           sbn52untreated-tet
_cod_original_sg_symbol_H-M      X4bm
_cod_database_code               2311739