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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 09/04/2015' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic 2017-02-21 _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted 2017-05-26 _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code DK5055SUP1 _journal_techeditor_code B170788 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section B' _journal_year 2017 _journal_volume 73 _journal_issue ? _journal_page_first 820 _journal_page_last 826 _journal_paper_doi https://doi.org/10.1107/S2052520617007880 _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Graetsch, Heribert A.' _publ_contact_author_address ;Institut fur Geologie, Mineralogie & Geophysik Ruhr-Universitat Bochum D-44780 Bochum Germany ; _publ_contact_author_email heribert.graetsch@rub.de _publ_contact_author_fax ? _publ_contact_author_phone '0049 234 3223516' _publ_requested_journal 'Acta Crystallographica Section B' _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Structural changes of relaxor ferroelectric Sr~0.52~Ba~0.48~Nb~2~O~6~ (SBN52) on quenching and reheating ; loop_ _publ_author_name _publ_author_address 'Graetsch, Heribert A.' ;Institut fur Geologie, Mineralogie & Geophysik Ruhr-Universitat Bochum D-44780 Bochum Germany ; #======================================================================= # 4. TEXT _publ_section_references ;Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; #======================================================================= data_sbn52untreated-tet _database_code_depnum_ccdc_archive 'CCDC 1552958' #======================================================================= # 5. CHEMICAL DATA _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac 'barium strontium niobium oxide' _chemical_formula_sum 'Ba0.476 Nb2 O6 Sr0.524' _chemical_formula_weight 393.1 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'X4bm' _space_group_ssg_name 'P4bm(\a\a1/2)000(-\a\a1/2)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x2,x1,x3,-x5,x4 3 -x1+1/2,x2+1/2,x3,x5,x4 4 -x1,-x2,x3,-x4,-x5 5 -x2+1/2,-x1+1/2,x3,-x4,x5 6 x2,-x1,x3,x5,-x4 7 x1+1/2,-x2+1/2,x3,-x5,-x4 8 x2+1/2,x1+1/2,x3,x4,-x5 9 x1,x2,x3+1/2,x4+1/2,x5+1/2 10 -x2,x1,x3+1/2,-x5+1/2,x4+1/2 11 -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 12 -x1,-x2,x3+1/2,-x4+1/2,-x5+1/2 13 -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5+1/2 14 x2,-x1,x3+1/2,x5+1/2,-x4+1/2 15 x1+1/2,-x2+1/2,x3+1/2,-x5+1/2,-x4+1/2 16 x2+1/2,x1+1/2,x3+1/2,x4+1/2,-x5+1/2 _cell_length_a 12.4693(3) _cell_length_b 12.4693(3) _cell_length_c 7.9006(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1228.41(6) _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.291(3) 0.291(3) 0.000000 2 -0.291(3) 0.291(3) 0.000000 _cell_formula_units_Z 10 _cell_measurement_reflns_used 17512 _cell_measurement_theta_min 2.84 _cell_measurement_theta_max 31.03 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.3137 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1767 _exptl_absorpt_coefficient_mu 13.961 _exptl_crystal_description ? _exptl_crystal_size_max 0.288 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.133 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _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_absorpt_correction_T_min 0.073 _exptl_absorpt_correction_T_max 0.265 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.2495 _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 42683 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 30.61 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.54 _diffrn_measured_fraction_theta_full 0.54 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_av_unetI/netI 0.0185 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 4873 _reflns_number_gt 2033 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0271 _refine_ls_wR_factor_gt 0.0357 _refine_ls_R_factor_all 0.0645 _refine_ls_wR_factor_ref 0.0421 _refine_ls_goodness_of_fit_ref 1.18 _refine_ls_goodness_of_fit_gt 1.59 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 4873 _refine_ls_number_parameters 158 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0084 _refine_ls_shift/su_mean 0.0016 _refine_diff_density_max 0.91 _refine_diff_density_min -1.11 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 1000(30) _refine_ls_abs_structure_details ; 2365 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.587(10) _refine_ls_abs_structure_Rogers ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 1002 968 0.0196 Sat1 '1st-order reflections' 3871 1065 0.0961 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Nb -2.0727 0.6215 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_structure_solution 'Shelxs, Jana2006' _computing_structure_refinement 'Shelxl, Jana2006' _computing_molecular_graphics 'Vesta 3' _computing_publication_material 'Jana2006' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Ba2 Ba 0.171985(15) 0.671985(15) 0.25 Uani 0.02427(8) 8 0.5977 d . . . Sr1 Sr 0 0 0.24659(8) Uani 0.00787(12) 4 0.7162 d . . . Nb1 Nb 0 0.5 0.00997(6) Uani 0.00946(9) 4 1 d . . . Nb2 Nb 0.074328(16) 0.211501(16) 0.00278(5) Uani 0.01081(6) 16 1 d . . . O1 O 0.21748(15) 0.28252(15) -0.0141(5) Uani 0.0128(6) 8 1 d . . . O2 O 0.13920(16) 0.06966(15) -0.0156(4) Uani 0.0221(7) 16 1 d . . . O3 O -0.00652(16) 0.34319(15) -0.0167(4) Uani 0.0177(6) 16 1 d . . . O4 O 0 0.5 0.2459(8) Uani 0.0324(11) 4 1 d . . . O5 O 0.07605(20) 0.20431(18) 0.2342(3) Uani 0.0254(8) 16 1 d . . . Sr2 Sr 0.171985(15) 0.671985(15) 0.25 Uani 0.02427(8) 8 0.296 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ba2 Ba 0.0290(1) 0.0290(1) 0.0149(1) -0.0168(1) -0.0005(2) -0.0005(2) Sr1 Sr 0.00821(17) 0.00821(17) 0.0072(3) 0 0 0 Nb1 Nb 0.00966(13) 0.00966(13) 0.00908(19) -0.00140(13) 0 0 Nb2 Nb 0.01040(11) 0.01024(11) 0.01180(11) 0.00143(7) -0.00091(16) -0.00081(19) O1 O 0.0116(7) 0.0116(7) 0.0150(15) -0.0042(9) -0.0065(10) 0.0065(10) O2 O 0.0173(10) 0.0089(9) 0.0402(15) 0.0054(7) -0.0058(14) -0.0082(13) O3 O 0.0193(10) 0.0071(8) 0.0267(13) 0.0029(6) -0.0009(12) -0.0040(11) O4 O 0.0408(17) 0.0408(17) 0.016(2) 0.001(2) 0 0 O5 O 0.0532(16) 0.0226(11) 0.0003(13) -0.0137(10) 0.0023(12) 0.0001(10) Sr2 Sr 0.0290(1) 0.0290(1) 0.0149(1) -0.0168(1) -0.0005(2) -0.0005(2) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.291 0.291 0.000000 2 -0.291 0.291 0.000000 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ba2o1 Ba2 1 Ba2o2 Ba2 2 Sr1o1 Sr1 1 Sr1o2 Sr1 2 Sr2o1 Sr2 1 Sr2o2 Sr2 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Ba2o1 -0.002(3) 0.023(3) Ba2o2 0.000(3) 0 Sr1o1 -0.0072(17) 0 Sr1o2 -0.0072(17) 0 Sr2o1 0.002(3) -0.023(3) Sr2o2 0.000(3) 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 z 2 Nb1x1 Nb1 x 1 Nb1y1 Nb1 y 1 Nb1z1 Nb1 z 1 Nb1x2 Nb1 x 2 Nb1y2 Nb1 y 2 Nb1z2 Nb1 z 2 Nb2x1 Nb2 x 1 Nb2y1 Nb2 y 1 Nb2z1 Nb2 z 1 Nb2x2 Nb2 x 2 Nb2y2 Nb2 y 2 Nb2z2 Nb2 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4x2 O4 x 2 O4y2 O4 y 2 O4z2 O4 z 2 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O5x2 O5 x 2 O5y2 O5 y 2 O5z2 O5 z 2 Sr2x1 Sr2 x 1 Sr2y1 Sr2 y 1 Sr2z1 Sr2 z 1 Sr2x2 Sr2 x 2 Sr2y2 Sr2 y 2 Sr2z2 Sr2 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba2x1 0.00046(2) 0.00082(2) Ba2y1 0.00046(2) 0.00082(2) Ba2z1 0.00093(10) -0.00102(10) Ba2x2 -0.00115(3) -0.00448(3) Ba2y2 -0.00115(3) 0.00448(3) Ba2z2 -0.00045(10) 0 Sr1x1 0 0.00007(5) Sr1y1 0 0.00025(5) Sr1z1 0.00011(14) 0 Sr1x2 0 -0.00025(5) Sr1y2 0 0.00007(5) Sr1z2 0.00011(14) 0 Nb1x1 0 -0.00075(6) Nb1y1 0 -0.00075(6) Nb1z1 0.00003(8) 0 Nb1x2 0 -0.00058(6) Nb1y2 0 0.00058(6) Nb1z2 -0.00040(8) 0 Nb2x1 -0.00071(5) -0.00026(5) Nb2y1 0.00022(5) 0.00061(5) Nb2z1 -0.00014(4) -0.00009(4) Nb2x2 0.00082(5) 0.00054(5) Nb2y2 -0.00044(5) -0.00032(5) Nb2z2 0.00051(4) 0.00045(4) O1x1 0.0002(4) 0.0002(4) O1y1 -0.0002(4) 0.0002(4) O1z1 0.0095(4) 0 O1x2 -0.0020(4) -0.0001(4) O1y2 0.0020(4) 0.0001(4) O1z2 -0.0073(4) -0.0056(4) O2x1 -0.0018(4) -0.0007(4) O2y1 -0.0009(4) -0.0007(4) O2z1 0.0078(3) 0.0097(3) O2x2 0.0019(4) 0.0005(4) O2y2 -0.0004(4) -0.0005(4) O2z2 -0.0129(3) -0.0068(3) O3x1 0.0007(4) 0.0006(4) O3y1 0.0006(4) -0.0001(4) O3z1 -0.0045(3) -0.0130(3) O3x2 0.0006(4) -0.0004(4) O3y2 -0.0005(4) -0.0011(4) O3z2 0.0039(3) 0.0153(3) O4x1 0 -0.0084(3) O4y1 0 -0.0084(3) O4z1 0.0021(13) 0 O4x2 0 -0.0102(3) O4y2 0 0.0102(3) O4z2 0.0016(13) 0 O5x1 -0.0096(2) -0.0031(2) O5y1 0.0006(2) 0.0069(2) O5z1 0.0018(5) -0.0016(5) O5x2 0.0087(3) 0.0095(2) O5y2 -0.0034(2) -0.0045(2) O5z2 0.0027(6) 0.0001(5) Sr2x1 0.00046(2) 0.00082(2) Sr2y1 0.00046(2) 0.00082(2) Sr2z1 0.00093(10) -0.00102(10) Sr2x2 -0.00115(3) -0.00448(3) Sr2y2 -0.00115(3) 0.00448(3) Sr2z2 -0.00045(10) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Ba2U111 Ba2 U11 1 Ba2U221 Ba2 U22 1 Ba2U331 Ba2 U33 1 Ba2U121 Ba2 U12 1 Ba2U131 Ba2 U13 1 Ba2U231 Ba2 U23 1 Ba2U112 Ba2 U11 2 Ba2U222 Ba2 U22 2 Ba2U332 Ba2 U33 2 Ba2U122 Ba2 U12 2 Ba2U132 Ba2 U13 2 Ba2U232 Ba2 U23 2 Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 Sr1U112 Sr1 U11 2 Sr1U222 Sr1 U22 2 Sr1U332 Sr1 U33 2 Sr1U122 Sr1 U12 2 Sr1U132 Sr1 U13 2 Sr1U232 Sr1 U23 2 Sr2U111 Sr2 U11 1 Sr2U221 Sr2 U22 1 Sr2U331 Sr2 U33 1 Sr2U121 Sr2 U12 1 Sr2U131 Sr2 U13 1 Sr2U231 Sr2 U23 1 Sr2U112 Sr2 U11 2 Sr2U222 Sr2 U22 2 Sr2U332 Sr2 U33 2 Sr2U122 Sr2 U12 2 Sr2U132 Sr2 U13 2 Sr2U232 Sr2 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ba2U111 -0.0021(2) -0.0041(2) Ba2U221 -0.0021(2) -0.0041(2) Ba2U331 0.0001(2) 0.0001(2) Ba2U121 0.0011(2) 0.0040(2) Ba2U131 0.0003(2) 0.0001(2) Ba2U231 0.0003(2) 0.0001(2) Ba2U112 0.00611(19) 0.0060(2) Ba2U222 0.00611(19) -0.0060(2) Ba2U332 0.0006(2) 0 Ba2U122 -0.0054(2) 0 Ba2U132 0.0000(2) 0.0014(2) Ba2U232 0.0000(2) -0.0014(2) Sr1U111 -0.0007(3) 0 Sr1U221 0.0004(3) 0 Sr1U331 -0.0004(3) 0 Sr1U121 0.0001(2) 0 Sr1U131 0 0.0028(4) Sr1U231 0 0.0000(4) Sr1U112 0.0004(3) 0 Sr1U222 -0.0007(3) 0 Sr1U332 -0.0004(3) 0 Sr1U122 -0.0001(2) 0 Sr1U132 0 0.0000(4) Sr1U232 0 0.0028(4) Sr2U111 -0.0021(2) -0.0041(2) Sr2U221 -0.0021(2) -0.0041(2) Sr2U331 0.0001(2) 0.0001(2) Sr2U121 0.0011(2) 0.0040(2) Sr2U131 0.0003(2) 0.0001(2) Sr2U231 0.0003(2) 0.0001(2) Sr2U112 0.00611(19) 0.0060(2) Sr2U222 0.00611(19) -0.0060(2) Sr2U332 0.0006(2) 0 Sr2U122 -0.0054(2) 0 Sr2U132 0.0000(2) 0.0014(2) Sr2U232 0.0000(2) -0.0014(2) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Ba2 Ba2 . 9_55455 3.9458(15) 3.9322(15) 3.9723(15) ? Ba2 Ba2 . 9_55555 3.9591(15) 3.9322(15) 3.9723(15) ? Ba2 Sr1 . 1_56555 4.5997(13) 4.5623(13) 4.6744(13) ? Ba2 Sr1 . 3_55555 4.6387(9) 4.5528(9) 4.6838(9) ? Ba2 Nb1 . . 3.5795(12) 3.5497(12) 3.6052(12) ? Ba2 Nb1 . 9_55555 3.6635(12) 3.6477(12) 3.6794(12) ? Ba2 Nb2 . 3_55555 3.7614(14) 3.6866(14) 3.8144(14) ? Ba2 Nb2 . 11_55555 3.7828(14) 3.7349(14) 3.8123(14) ? Ba2 Nb2 . 4_56555 3.9001(14) 3.8553(14) 3.9834(14) ? Ba2 Nb2 . 12_56555 3.9281(14) 3.8916(14) 3.9908(14) ? Ba2 Nb2 . 5_55555 3.9390(14) 3.8609(14) 3.9781(14) ? Ba2 Nb2 . 13_55555 3.9545(14) 3.9017(14) 3.9806(14) ? Ba2 Nb2 . 6_56555 3.7368(14) 3.7089(14) 3.7921(14) ? Ba2 Nb2 . 14_56555 3.7652(14) 3.7478(14) 3.7997(14) ? Ba2 O1 . 3_55555 2.844(8) 2.819(8) 2.893(8) ? Ba2 O1 . 11_55555 2.697(8) 2.662(8) 2.735(8) ? Ba2 O2 . 3_55555 3.416(9) 3.370(9) 3.438(9) ? Ba2 O2 . 11_55555 3.259(9) 3.217(10) 3.300(10) ? Ba2 O2 . 6_56555 3.406(9) 3.376(10) 3.431(10) ? Ba2 O2 . 14_56555 3.266(10) 3.234(10) 3.283(10) ? Ba2 O3 . 4_56555 2.951(8) 2.859(9) 3.061(9) ? Ba2 O3 . 12_56555 2.772(9) 2.716(9) 2.843(9) ? Ba2 O3 . 5_55555 2.922(9) 2.852(9) 3.068(9) ? Ba2 O3 . 13_55555 2.749(9) 2.698(9) 2.858(9) ? Ba2 O4 . . 3.074(5) 2.890(5) 3.178(5) ? Ba2 O5 . 3_55555 3.206(7) 2.926(7) 3.415(7) ? Ba2 O5 . 4_56555 3.409(6) 3.216(7) 3.702(7) ? Ba2 O5 . 5_55555 3.541(7) 3.215(7) 3.704(7) ? Ba2 O5 . 6_56555 3.132(7) 3.056(7) 3.285(7) ? Ba2 Sr2 . . 0 0 0 ? Ba2 Sr2 . 9_55455 3.9458(15) 3.9322(15) 3.9723(15) ? Ba2 Sr2 . 9_55555 3.9591(15) 3.9322(15) 3.9723(15) ? Sr1 Sr1 . 9_55455 3.951(3) 3.947(3) 3.954(3) ? Sr1 Sr1 . 9_55555 3.949(3) 3.947(3) 3.954(3) ? Sr1 Nb2 . . 3.3947(17) 3.3874(17) 3.4024(17) ? Sr1 Nb2 . 9_55555 3.4501(17) 3.4476(17) 3.4548(17) ? Sr1 Nb2 . 2_55555 3.3947(17) 3.3874(17) 3.4024(17) ? Sr1 Nb2 . 10_55555 3.4501(17) 3.4476(17) 3.4548(17) ? Sr1 Nb2 . 4_55555 3.3947(17) 3.3874(17) 3.4024(17) ? Sr1 Nb2 . 12_55555 3.4501(17) 3.4476(17) 3.4548(17) ? Sr1 Nb2 . 6_55555 3.3947(17) 3.3874(17) 3.4024(17) ? Sr1 Nb2 . 14_55555 3.4501(17) 3.4476(17) 3.4548(17) ? Sr1 O2 . . 2.840(9) 2.678(9) 3.003(9) ? Sr1 O2 . 9_55555 2.707(9) 2.614(9) 2.798(9) ? Sr1 O2 . 2_55555 2.840(9) 2.678(9) 3.003(9) ? Sr1 O2 . 10_55555 2.707(9) 2.614(9) 2.798(9) ? Sr1 O2 . 4_55555 2.840(9) 2.678(9) 3.003(9) ? Sr1 O2 . 12_55555 2.707(9) 2.614(9) 2.798(9) ? Sr1 O2 . 6_55555 2.840(9) 2.678(9) 3.003(9) ? Sr1 O2 . 14_55555 2.707(9) 2.614(9) 2.798(9) ? Sr1 O5 . . 2.726(6) 2.718(6) 2.742(6) ? Sr1 O5 . 2_55555 2.726(6) 2.718(6) 2.742(6) ? Sr1 O5 . 4_55555 2.726(6) 2.718(6) 2.742(6) ? Sr1 O5 . 6_55555 2.726(6) 2.718(6) 2.742(6) ? Sr1 Sr2 . 1_54555 4.6391(7) 4.5540(7) 4.6827(7) ? Sr1 Sr2 . 2_65555 4.6391(7) 4.5540(7) 4.6827(7) ? Sr1 Sr2 . 4_56555 4.6391(7) 4.5540(7) 4.6827(7) ? Sr1 Sr2 . 6_45555 4.6391(7) 4.5540(7) 4.6827(7) ? Nb1 O3 . . 1.974(10) 1.965(10) 1.990(10) ? Nb1 O3 . 4_56555 1.969(10) 1.959(10) 1.978(10) ? Nb1 O3 . 5_55555 1.974(10) 1.956(10) 1.981(10) ? Nb1 O3 . 8_45555 1.970(10) 1.967(10) 1.987(10) ? Nb1 O4 . . 1.879(10) 1.852(10) 1.892(10) ? Nb1 O4 . 9_55455 2.101(10) 2.079(10) 2.112(10) ? Nb1 Sr2 . . 3.5795(12) 3.5497(12) 3.6052(12) ? Nb1 Sr2 . 9_55455 3.6636(12) 3.6477(12) 3.6794(12) ? Nb1 Sr2 . 4_56555 3.5735(12) 3.5658(12) 3.5889(12) ? Nb1 Sr2 . 12_56455 3.6641(12) 3.6493(12) 3.6779(12) ? Nb2 O1 . . 1.996(9) 1.981(9) 2.021(9) ? Nb2 O2 . . 1.959(10) 1.935(10) 1.966(10) ? Nb2 O2 . 2_55555 2.014(10) 2.002(10) 2.035(10) ? Nb2 O3 . . 1.933(10) 1.920(10) 1.946(10) ? Nb2 O5 . . 1.846(9) 1.806(9) 1.863(9) ? Nb2 O5 . 9_55455 2.144(9) 2.094(9) 2.159(9) ? Nb2 Sr2 . 2_65555 3.7631(14) 3.6917(14) 3.8095(14) ? Nb2 Sr2 . 10_65455 3.7624(14) 3.7400(14) 3.8073(14) ? Nb2 Sr2 . 4_56555 3.9368(14) 3.8611(14) 3.9781(14) ? Nb2 Sr2 . 12_56455 3.9277(14) 3.9004(14) 3.9824(14) ? O1 Sr2 . 2_65555 2.871(8) 2.755(8) 2.958(8) ? O1 Sr2 . 10_65455 2.702(8) 2.671(8) 2.728(8) ? O3 Sr2 . 4_56555 2.968(9) 2.832(9) 3.088(9) ? O3 Sr2 . 12_56455 2.774(9) 2.691(9) 2.865(9) ? O4 Sr2 . . 3.074(5) 2.890(5) 3.178(5) ? O4 Sr2 . 4_56555 2.992(5) 2.908(5) 3.160(5) ? O5 Sr2 . 2_65555 3.181(7) 2.852(7) 3.489(7) ? Sr2 Sr2 . 9_55455 3.9458(15) 3.9322(15) 3.9723(15) ? Sr2 Sr2 . 9_55555 3.9591(15) 3.9322(15) 3.9723(15) ? #======================================================================= #======================================================================= data_sbn52quenchedfrom1200-tet _database_code_depnum_ccdc_archive 'CCDC 1552959' #======================================================================= # 5. CHEMICAL DATA _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac 'barium strontium niobium oxide' _chemical_formula_sum 'Ba0.47 Nb2 O6 Sr0.53' _chemical_formula_weight 392.8 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'X4bm' _space_group_ssg_name 'P4bm(\a\a1/2)000(-\a\a1/2)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x2,x1,x3,-x5,x4 3 -x1+1/2,x2+1/2,x3,x5,x4 4 -x1,-x2,x3,-x4,-x5 5 -x2+1/2,-x1+1/2,x3,-x4,x5 6 x2,-x1,x3,x5,-x4 7 x1+1/2,-x2+1/2,x3,-x5,-x4 8 x2+1/2,x1+1/2,x3,x4,-x5 9 x1,x2,x3+1/2,x4+1/2,x5+1/2 10 -x2,x1,x3+1/2,-x5+1/2,x4+1/2 11 -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2 12 -x1,-x2,x3+1/2,-x4+1/2,-x5+1/2 13 -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5+1/2 14 x2,-x1,x3+1/2,x5+1/2,-x4+1/2 15 x1+1/2,-x2+1/2,x3+1/2,-x5+1/2,-x4+1/2 16 x2+1/2,x1+1/2,x3+1/2,x4+1/2,-x5+1/2 _cell_length_a 12.4629(3) _cell_length_b 12.4629(3) _cell_length_c 7.9032(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1227.56(6) _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.292(3) 0.292(3) 0.000000 2 -0.292(3) 0.292(3) 0.000000 _cell_formula_units_Z 10 _cell_measurement_reflns_used 13535 _cell_measurement_theta_min 2.98 _cell_measurement_theta_max 42.4 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.3134 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1767 _exptl_absorpt_coefficient_mu 14 _exptl_crystal_description ? _exptl_crystal_size_max 0.247 _exptl_crystal_size_mid 0.162 _exptl_crystal_size_min 0.059 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _exptl_absorpt_correction_type 'analytical' _exptl_absorpt_process_details ;CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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_absorpt_correction_T_min 0.198 _exptl_absorpt_correction_T_max 0.547 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.2495 _diffrn_measurement_method '\w and \p scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 52674 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 36.35 _diffrn_reflns_theta_full 36.35 _diffrn_measured_fraction_theta_max 0.54 _diffrn_measured_fraction_theta_full 0.54 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_av_unetI/netI 0.0284 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 7638 _reflns_number_gt 2775 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_gt 0.0365 _refine_ls_R_factor_all 0.0899 _refine_ls_wR_factor_ref 0.0464 _refine_ls_goodness_of_fit_ref 1.11 _refine_ls_goodness_of_fit_gt 1.47 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 7638 _refine_ls_number_parameters 190 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0222 _refine_ls_shift/su_mean 0.0028 _refine_diff_density_max 1.18 _refine_diff_density_min -1.14 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 169(16) _refine_ls_abs_structure_details ; 3726 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.468(10) _refine_ls_abs_structure_Rogers ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 1388 1313 0.0213 Sat1 '1st-order reflections' 5391 1299 0.0957 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Nb -2.0727 0.6215 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_structure_solution 'Shelxs, Jana2006' _computing_structure_refinement 'Shelxl, Jana2006' _computing_molecular_graphics 'Vesta 3' _computing_publication_material 'Jana2006' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Ba2 Ba 0.171927(13) 0.671927(13) 0.249999 Uani 0.02429(6) 8 0.598 d . . . Sr1 Sr 0 0 0.24703(8) Uani 0.00778(9) 4 0.6808 d . . . Nb1 Nb 0 0.5 0.00944(5) Uani 0.00829(6) 4 1 d . . . Nb2 Nb 0.074330(13) 0.211081(13) 0.00306(5) Uani 0.00976(5) 16 1 d . . . O1 O 0.21804(13) 0.28196(13) -0.0143(4) Uani 0.0111(5) 8 1 d . . . O2 O 0.13972(14) 0.06969(13) -0.0180(4) Uani 0.0215(6) 16 1 d . . . O3 O -0.00699(14) 0.34350(13) -0.0174(3) Uani 0.0172(5) 16 1 d . . . O4 O 0 0.5 0.2451(7) Uani 0.0335(10) 4 1 d . . . O5 O 0.07602(17) 0.20470(15) 0.2347(2) Uani 0.0250(6) 16 1 d . . . Sr2 Sr 0.171927(13) 0.671927(13) 0.249999 Uani 0.02429(6) 8 0.3137 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ba2 Ba 0.0292(1) 0.0292(1) 0.0144(1) -0.0174(1) -0.0001(1) -0.0001(1) Sr1 Sr 0.00753(13) 0.00753(13) 0.0083(2) 0 0 0 Nb1 Nb 0.00829(9) 0.00829(9) 0.00830(13) -0.00075(10) 0 0 Nb2 Nb 0.00950(8) 0.00884(8) 0.01096(8) 0.00144(6) -0.00031(14) -0.00107(15) O1 O 0.0105(5) 0.0105(5) 0.0124(12) -0.0035(7) -0.0061(8) 0.0061(8) O2 O 0.0179(8) 0.0077(7) 0.0390(14) 0.0057(6) -0.0073(11) -0.0067(10) O3 O 0.0171(8) 0.0071(7) 0.0275(11) 0.0030(5) 0.0001(10) -0.0071(9) O4 O 0.0433(16) 0.0433(16) 0.0138(19) 0.0022(19) 0 0 O5 O 0.0535(14) 0.0206(9) 0.0010(10) -0.0141(9) 0.0030(9) -0.0008(7) Sr2 Sr 0.0292(1) 0.0292(1) 0.0144(1) -0.0174(1) -0.0001(1) -0.0001(1) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.292 0.292 0.000000 2 -0.292 0.292 0.000000 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ba2o1 Ba2 1 Ba2o2 Ba2 2 Sr1o1 Sr1 1 Sr1o2 Sr1 2 Sr2o1 Sr2 1 Sr2o2 Sr2 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Ba2o1 -0.009(3) 0.010(3) Ba2o2 0.016(3) 0 Sr1o1 -0.0028(15) 0 Sr1o2 -0.0028(15) 0 Sr2o1 0.009(3) -0.010(3) Sr2o2 -0.016(3) 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 z 2 Nb1x1 Nb1 x 1 Nb1y1 Nb1 y 1 Nb1z1 Nb1 z 1 Nb1x2 Nb1 x 2 Nb1y2 Nb1 y 2 Nb1z2 Nb1 z 2 Nb2x1 Nb2 x 1 Nb2y1 Nb2 y 1 Nb2z1 Nb2 z 1 Nb2x2 Nb2 x 2 Nb2y2 Nb2 y 2 Nb2z2 Nb2 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4x2 O4 x 2 O4y2 O4 y 2 O4z2 O4 z 2 O5x1 O5 x 1 O5y1 O5 y 1 O5z1 O5 z 1 O5x2 O5 x 2 O5y2 O5 y 2 O5z2 O5 z 2 Sr2x1 Sr2 x 1 Sr2y1 Sr2 y 1 Sr2z1 Sr2 z 1 Sr2x2 Sr2 x 2 Sr2y2 Sr2 y 2 Sr2z2 Sr2 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba2x1 0.000507(19) 0.00098(2) Ba2y1 0.000507(19) 0.00098(2) Ba2z1 0.00152(8) -0.00087(8) Ba2x2 -0.00123(2) -0.00475(3) Ba2y2 -0.00123(2) 0.00475(3) Ba2z2 -0.00047(8) 0 Sr1x1 0 0.00002(4) Sr1y1 0 0.00020(4) Sr1z1 0.00035(12) 0 Sr1x2 0 -0.00020(4) Sr1y2 0 0.00002(4) Sr1z2 0.00035(12) 0 Nb1x1 0 -0.00082(5) Nb1y1 0 -0.00082(5) Nb1z1 0.00008(7) 0 Nb1x2 0 -0.00101(5) Nb1y2 0 0.00101(5) Nb1z2 -0.00046(7) 0 Nb2x1 -0.00084(4) -0.00032(4) Nb2y1 0.00013(4) 0.00061(4) Nb2z1 -0.00032(4) -0.00021(4) Nb2x2 0.00093(4) 0.00062(4) Nb2y2 -0.00046(4) -0.00028(4) Nb2z2 0.00052(4) 0.00040(4) O1x1 0.0003(3) 0.0002(3) O1y1 -0.0003(3) 0.0002(3) O1z1 0.0104(3) 0 O1x2 -0.0015(3) -0.0001(3) O1y2 0.0015(3) 0.0001(3) O1z2 -0.0075(3) -0.0064(3) O2x1 -0.0010(3) -0.0011(3) O2y1 -0.0005(3) -0.0006(3) O2z1 0.0090(3) 0.0119(3) O2x2 0.0021(3) 0.0003(3) O2y2 0.0000(3) 0.0003(3) O2z2 -0.0141(3) -0.0071(3) O3x1 0.0009(3) 0.0007(3) O3y1 0.0003(3) -0.0006(3) O3z1 -0.0049(3) -0.0146(3) O3x2 0.0004(3) -0.0008(3) O3y2 -0.0003(3) 0.0000(3) O3z2 0.0045(3) 0.0172(3) O4x1 0 -0.0103(3) O4y1 0 -0.0103(3) O4z1 0.0029(10) 0 O4x2 0 -0.0113(3) O4y2 0 0.0113(3) O4z2 -0.0017(11) 0 O5x1 -0.0112(2) -0.0037(2) O5y1 0.00089(18) 0.00793(19) O5z1 0.0006(4) -0.0007(4) O5x2 0.0096(2) 0.0112(2) O5y2 -0.00383(19) -0.00508(19) O5z2 0.0013(5) 0.0013(4) Sr2x1 0.000507(19) 0.00098(2) Sr2y1 0.000507(19) 0.00098(2) Sr2z1 0.00152(8) -0.00087(8) Sr2x2 -0.00123(2) -0.00475(3) Sr2y2 -0.00123(2) 0.00475(3) Sr2z2 -0.00047(8) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Ba2U111 Ba2 U11 1 Ba2U221 Ba2 U22 1 Ba2U331 Ba2 U33 1 Ba2U121 Ba2 U12 1 Ba2U131 Ba2 U13 1 Ba2U231 Ba2 U23 1 Ba2U112 Ba2 U11 2 Ba2U222 Ba2 U22 2 Ba2U332 Ba2 U33 2 Ba2U122 Ba2 U12 2 Ba2U132 Ba2 U13 2 Ba2U232 Ba2 U23 2 Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 Sr1U112 Sr1 U11 2 Sr1U222 Sr1 U22 2 Sr1U332 Sr1 U33 2 Sr1U122 Sr1 U12 2 Sr1U132 Sr1 U13 2 Sr1U232 Sr1 U23 2 Nb1U111 Nb1 U11 1 Nb1U221 Nb1 U22 1 Nb1U331 Nb1 U33 1 Nb1U121 Nb1 U12 1 Nb1U131 Nb1 U13 1 Nb1U231 Nb1 U23 1 Nb1U112 Nb1 U11 2 Nb1U222 Nb1 U22 2 Nb1U332 Nb1 U33 2 Nb1U122 Nb1 U12 2 Nb1U132 Nb1 U13 2 Nb1U232 Nb1 U23 2 Nb2U111 Nb2 U11 1 Nb2U221 Nb2 U22 1 Nb2U331 Nb2 U33 1 Nb2U121 Nb2 U12 1 Nb2U131 Nb2 U13 1 Nb2U231 Nb2 U23 1 Nb2U112 Nb2 U11 2 Nb2U222 Nb2 U22 2 Nb2U332 Nb2 U33 2 Nb2U122 Nb2 U12 2 Nb2U132 Nb2 U13 2 Nb2U232 Nb2 U23 2 Sr2U111 Sr2 U11 1 Sr2U221 Sr2 U22 1 Sr2U331 Sr2 U33 1 Sr2U121 Sr2 U12 1 Sr2U131 Sr2 U13 1 Sr2U231 Sr2 U23 1 Sr2U112 Sr2 U11 2 Sr2U222 Sr2 U22 2 Sr2U332 Sr2 U33 2 Sr2U122 Sr2 U12 2 Sr2U132 Sr2 U13 2 Sr2U232 Sr2 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ba2U111 -0.00175(17) -0.00605(17) Ba2U221 -0.00175(17) -0.00605(17) Ba2U331 -0.0006(2) 0.0003(2) Ba2U121 0.00127(18) 0.00573(18) Ba2U131 -0.00032(15) -0.00005(15) Ba2U231 -0.00032(15) -0.00005(15) Ba2U112 0.00655(17) 0.00723(16) Ba2U222 0.00655(17) -0.00723(16) Ba2U332 0.0011(2) 0 Ba2U122 -0.00613(18) 0 Ba2U132 0.00047(16) 0.0021(2) Ba2U232 0.00047(16) -0.0021(2) Sr1U111 0.0003(3) 0 Sr1U221 0.0009(3) 0 Sr1U331 0.0007(3) 0 Sr1U121 -0.0002(2) 0 Sr1U131 0 -0.0001(3) Sr1U231 0 -0.0027(3) Sr1U112 0.0009(3) 0 Sr1U222 0.0003(3) 0 Sr1U332 0.0007(3) 0 Sr1U122 0.0002(2) 0 Sr1U132 0 0.0027(3) Sr1U232 0 -0.0001(3) Nb1U111 -0.0005(2) 0 Nb1U221 -0.0005(2) 0 Nb1U331 -0.0004(3) 0 Nb1U121 0.0008(3) 0 Nb1U131 0 0.00021(15) Nb1U231 0 0.00021(15) Nb1U112 0.0006(2) 0 Nb1U222 0.0006(2) 0 Nb1U332 -0.0002(3) 0 Nb1U122 0.0002(3) 0 Nb1U132 0 0.00118(15) Nb1U232 0 -0.00118(15) Nb2U111 0.0003(2) -0.0015(2) Nb2U221 -0.0003(2) -0.0008(2) Nb2U331 0.00024(16) -0.00013(15) Nb2U121 0.00046(17) 0.00083(16) Nb2U131 0.00060(10) -0.00017(10) Nb2U231 0.00044(10) -0.00016(10) Nb2U112 0.0003(2) 0.0008(2) Nb2U222 -0.0006(2) 0.0001(2) Nb2U332 -0.00032(15) -0.00158(16) Nb2U122 -0.00047(15) 0.00021(16) Nb2U132 -0.00050(10) -0.00026(10) Nb2U232 -0.00008(10) -0.00030(10) Sr2U111 -0.00175(17) -0.00605(17) Sr2U221 -0.00175(17) -0.00605(17) Sr2U331 -0.0006(2) 0.0003(2) Sr2U121 0.00127(18) 0.00573(18) Sr2U131 -0.00032(15) -0.00005(15) Sr2U231 -0.00032(15) -0.00005(15) Sr2U112 0.00655(17) 0.00723(16) Sr2U222 0.00655(17) -0.00723(16) Sr2U332 0.0011(2) 0 Sr2U122 -0.00613(18) 0 Sr2U132 0.00047(16) 0.0021(2) Sr2U232 0.00047(16) -0.0021(2) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Ba2 Ba2 . 9_55455 3.9481(12) 3.9360(12) 3.9717(12) ? Ba2 Ba2 . 9_55555 3.9600(12) 3.9360(12) 3.9717(12) ? Ba2 Sr1 . 1_56555 4.5958(12) 4.5546(12) 4.6779(12) ? Ba2 Sr1 . 3_55555 4.6377(8) 4.5456(8) 4.6869(8) ? Ba2 Nb1 . . 3.5810(10) 3.5459(10) 3.6096(10) ? Ba2 Nb1 . 9_55555 3.6597(10) 3.6429(10) 3.6764(10) ? Ba2 Nb2 . 3_55555 3.7606(11) 3.6787(11) 3.8178(11) ? Ba2 Nb2 . 11_55555 3.7829(11) 3.7305(11) 3.8170(11) ? Ba2 Nb2 . 4_56555 3.8985(11) 3.8486(11) 3.9888(11) ? Ba2 Nb2 . 12_56555 3.9286(11) 3.8909(11) 3.9949(11) ? Ba2 Nb2 . 5_55555 3.9404(11) 3.8542(11) 3.9835(11) ? Ba2 Nb2 . 13_55555 3.9566(11) 3.9020(11) 3.9836(11) ? Ba2 Nb2 . 6_56555 3.7335(11) 3.7035(11) 3.7931(11) ? Ba2 Nb2 . 14_56555 3.7641(11) 3.7441(11) 3.8038(11) ? Ba2 O1 . 3_55555 2.839(6) 2.815(6) 2.887(6) ? Ba2 O1 . 11_55555 2.689(6) 2.655(6) 2.727(6) ? Ba2 O2 . 3_55555 3.418(8) 3.391(8) 3.430(8) ? Ba2 O2 . 11_55555 3.244(8) 3.204(8) 3.282(8) ? Ba2 O2 . 6_56555 3.414(8) 3.388(8) 3.433(8) ? Ba2 O2 . 14_56555 3.253(8) 3.207(8) 3.278(8) ? Ba2 O3 . 4_56555 2.952(7) 2.844(7) 3.077(7) ? Ba2 O3 . 12_56555 2.763(7) 2.696(7) 2.849(7) ? Ba2 O3 . 5_55555 2.916(7) 2.834(7) 3.086(7) ? Ba2 O3 . 13_55555 2.738(7) 2.679(7) 2.863(7) ? Ba2 O4 . . 3.081(5) 2.858(5) 3.206(5) ? Ba2 O5 . 3_55555 3.210(6) 2.888(6) 3.452(6) ? Ba2 O5 . 4_56555 3.398(6) 3.173(6) 3.735(6) ? Ba2 O5 . 5_55555 3.546(6) 3.179(6) 3.730(6) ? Ba2 O5 . 6_56555 3.126(6) 3.036(6) 3.305(6) ? Ba2 Sr2 . . 0 0 0 ? Ba2 Sr2 . 9_55455 3.9481(12) 3.9360(12) 3.9717(12) ? Ba2 Sr2 . 9_55555 3.9600(12) 3.9360(12) 3.9717(12) ? Sr1 Sr1 . 9_55455 3.955(3) 3.940(3) 3.963(3) ? Sr1 Sr1 . 9_55555 3.948(3) 3.940(3) 3.963(3) ? Sr1 Nb2 . . 3.3913(14) 3.3838(14) 3.3977(14) ? Sr1 Nb2 . 9_55555 3.4445(14) 3.4418(14) 3.4497(14) ? Sr1 Nb2 . 2_55555 3.3913(14) 3.3838(14) 3.3977(14) ? Sr1 Nb2 . 10_55555 3.4445(14) 3.4418(14) 3.4497(14) ? Sr1 Nb2 . 4_55555 3.3913(14) 3.3838(14) 3.3977(14) ? Sr1 Nb2 . 12_55555 3.4445(14) 3.4418(14) 3.4497(14) ? Sr1 Nb2 . 6_55555 3.3913(14) 3.3838(14) 3.3977(14) ? Sr1 Nb2 . 14_55555 3.4445(14) 3.4418(14) 3.4497(14) ? Sr1 O2 . . 2.863(7) 2.684(7) 3.039(7) ? Sr1 O2 . 9_55555 2.691(7) 2.585(7) 2.806(7) ? Sr1 O2 . 2_55555 2.863(7) 2.684(7) 3.039(7) ? Sr1 O2 . 10_55555 2.691(7) 2.585(7) 2.806(7) ? Sr1 O2 . 4_55555 2.863(7) 2.684(7) 3.039(7) ? Sr1 O2 . 12_55555 2.691(7) 2.585(7) 2.806(7) ? Sr1 O2 . 6_55555 2.863(7) 2.684(7) 3.039(7) ? Sr1 O2 . 14_55555 2.691(7) 2.585(7) 2.806(7) ? Sr1 O5 . . 2.731(5) 2.722(5) 2.752(5) ? Sr1 O5 . 2_55555 2.731(5) 2.722(5) 2.752(5) ? Sr1 O5 . 4_55555 2.731(5) 2.722(5) 2.752(5) ? Sr1 O5 . 6_55555 2.731(5) 2.722(5) 2.752(5) ? Sr1 Sr2 . 1_54555 4.6384(6) 4.5477(6) 4.6848(6) ? Sr1 Sr2 . 2_65555 4.6384(6) 4.5477(6) 4.6848(6) ? Sr1 Sr2 . 4_56555 4.6384(6) 4.5477(6) 4.6848(6) ? Sr1 Sr2 . 6_45555 4.6384(6) 4.5477(6) 4.6848(6) ? Nb1 O3 . . 1.970(8) 1.960(8) 1.977(8) ? Nb1 O3 . 4_56555 1.967(8) 1.958(8) 1.988(8) ? Nb1 O3 . 5_55555 1.967(8) 1.954(8) 1.983(8) ? Nb1 O3 . 8_45555 1.972(8) 1.963(8) 1.982(8) ? Nb1 O4 . . 1.875(8) 1.854(8) 1.892(8) ? Nb1 O4 . 9_55455 2.103(8) 2.077(8) 2.126(8) ? Nb1 Sr2 . . 3.5810(10) 3.5459(10) 3.6096(10) ? Nb1 Sr2 . 9_55455 3.6597(10) 3.6429(10) 3.6764(10) ? Nb1 Sr2 . 4_56555 3.5741(10) 3.5663(10) 3.5890(10) ? Nb1 Sr2 . 12_56455 3.6609(10) 3.6466(10) 3.6730(10) ? Nb2 O1 . . 2.002(7) 1.986(7) 2.027(7) ? Nb2 O2 . . 1.957(8) 1.938(8) 1.968(8) ? Nb2 O2 . 2_55555 2.011(8) 2.000(8) 2.032(8) ? Nb2 O3 . . 1.945(8) 1.934(8) 1.967(8) ? Nb2 O5 . . 1.846(7) 1.821(7) 1.866(7) ? Nb2 O5 . 9_55455 2.140(7) 2.108(7) 2.161(7) ? Nb2 Sr2 . 2_65555 3.7628(11) 3.6855(11) 3.8114(11) ? Nb2 Sr2 . 10_65455 3.7622(11) 3.7382(11) 3.8093(11) ? Nb2 Sr2 . 4_56555 3.9383(11) 3.8579(11) 3.9802(11) ? Nb2 Sr2 . 12_56455 3.9288(11) 3.9004(11) 3.9858(11) ? O1 Sr2 . 2_65555 2.865(6) 2.748(6) 2.956(6) ? O1 Sr2 . 10_65455 2.694(6) 2.657(6) 2.727(6) ? O3 Sr2 . 4_56555 2.968(7) 2.808(7) 3.111(7) ? O3 Sr2 . 12_56455 2.767(7) 2.677(7) 2.865(7) ? O4 Sr2 . . 3.081(5) 2.858(5) 3.206(5) ? O4 Sr2 . 4_56555 2.981(5) 2.878(5) 3.186(5) ? O5 Sr2 . 2_65555 3.185(6) 2.811(6) 3.530(6) ? O5 Sr2 . 4_56555 3.476(6) 3.082(6) 3.826(6) ? Sr2 Sr2 . 9_55455 3.9481(12) 3.9360(12) 3.9717(12) ? Sr2 Sr2 . 9_55555 3.9600(12) 3.9360(12) 3.9717(12) ? #=======================================================================