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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 25/06/2004' _journal_date_recd_electronic 2005-10-24 _journal_date_accepted 2006-01-13 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2006 _journal_volume 62 _journal_issue 2 _journal_page_first 228 _journal_page_last 235 _journal_paper_doi https://doi.org/10.1107/S0108768106001510 _journal_paper_category FA _journal_coeditor_code CK5014 _publ_contact_author_name 'Fertey, Pierre' _publ_contact_author_address ;Laboratoire de Cristallographie et Modelisation des Materiaux Mineraux et Biologiques UMR-CNRS-7036 Universite Henri Poincare-Nancy I BP 239 54 506 Vandoeuvre-les-Nancy CEDEX France ; _publ_contact_author_email 'pierre.fertey@synchrotron-soleil.fr' _publ_contact_author_fax '33 3 (0)1 69 35 94 56' _publ_contact_author_phone '33 3 (0)1 69 35 96 54' _publ_section_title ;Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution ; loop_ _publ_author_name _publ_author_address 'Surmin, Audrey' ;Laboratoire de Cristallographie et Modelisation des Materiaux Mineraux et Biologiques UMR-CNRS-7036 Universite Henri Poincare-Nancy I BP 239 54 506 Vandoeuvre-les-Nancy CEDEX France ; 'Fertey, Pierre' ;Laboratoire de Cristallographie et Modelisation des Materiaux Mineraux et Biologiques UMR-CNRS-7036 Universite Henri Poincare-Nancy I BP 239 54 506 Vandoeuvre-les-Nancy CEDEX France ; 'Schaniel, Dominik' ;Institut fur Mineralogie Universitat zu Kaln Zulpicher Strasse 49 D-5067 Koln Germany ; 'Woike, Theo' ;Institut fur Mineralogie Universitat zu Kaln Zulpicher Strasse 49 D-5067 Koln Germany ; data_KNSBN60 _chemical_formula_sum 'Ba0.38 K0.085 Na0.07 Nb2 O6 Sr0.56' _chemical_formula_weight 388 _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'X4bm' _space_group_ssg_name 'X4bm(\a\a0)(\a-\a0)' 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 1/2-x1,1/2+x2,x3,-x5,-x4 4 -x1,-x2,x3,-x4,-x5 5 1/2-x2,1/2-x1,x3,-x4,x5 6 x2,-x1,x3,-x5,x4 7 1/2+x1,1/2-x2,x3,x5,x4 8 1/2+x2,1/2+x1,x3,x4,-x5 9 x1,x2,1/2+x3,1/2+x4,1/2+x5 10 -x2,x1,1/2+x3,1/2+x5,1/2-x4 11 1/2-x1,1/2+x2,1/2+x3,1/2-x5,1/2-x4 12 -x1,-x2,1/2+x3,1/2-x4,1/2-x5 13 1/2-x2,1/2-x1,1/2+x3,1/2-x4,1/2+x5 14 x2,-x1,1/2+x3,1/2-x5,1/2+x4 15 1/2+x1,1/2-x2,1/2+x3,1/2+x5,1/2+x4 16 1/2+x2,1/2+x1,1/2+x3,1/2+x4,1/2-x5 _cell_length_a 12.4375(5) _cell_length_b 12.4375(5) _cell_length_c 7.8807(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1219.08(8) _cell_formula_units_Z 10 _cell_measurement_reflns_used 4101 _cell_measurement_temperature 293 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.31100 0.31100 0.00000 2 0.31100 -0.31100 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description sphere _exptl_crystal_colour 'tranparent' _exptl_crystal_size_rad 0.078 _exptl_crystal_density_diffrn 5.283 _exptl_crystal_F_000 1740 _exptl_absorpt_coefficient_mu 13.79 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details '(Jana2000; Petricek and Dusek, 2000)' _exptl_absorpt_correction_T_min 0.221 _exptl_absorpt_correction_T_max 0.228 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Nonius CCD' _diffrn_measurement_method 'w scan, intergration method' _diffrn_reflns_number 144596 _diffrn_reflns_av_R_equivalents 0.0382 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 59.63 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _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 _reflns_number_total 8612 _reflns_number_gt 7718 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0593 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_gt 0.0848 _refine_ls_wR_factor_ref 0.0871 _refine_ls_goodness_of_fit_ref 2.61 _refine_ls_number_reflns 8612 _refine_ls_number_parameters 150 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine_ls_shift/su_max 0.0260 _refine_ls_shift/su_mean 0.0019 _refine_diff_density_max 3.64 _refine_diff_density_min -5.83 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.058(4) loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.0392 Sat1 '1st-order satellites' 0.1322 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K 0.201 0.249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ba -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Sr -1.531 3.250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Nb -2.073 0.622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Nb Nb1 0 0.5 0.00125(9) 0.00610(5) Uani d . 1 . . Nb Nb2 0.074775(15) 0.211720(14) -0.00588(8) 0.00691(4) Uani d . 1 . . Sr Sr1 0 0 0.23884(11) 0.00707(9) Uani d . 0.730(3) . . O O1 0.34344(15) 0.00549(16) -0.0262(4) 0.0118(4) Uani d . 1 . . O O2 0.13858(17) 0.06904(14) -0.0287(3) 0.0107(4) Uani d . 1 . . O O3 0.28172(16) 0.78172(16) -0.0229(4) 0.0100(5) Uani d . 1 . . O O4 0 0.5 0.2307(6) 0.0190(8) Uani d . 1 . . O O5 0.29600(16) 0.42432(15) 0.2273(3) 0.0126(5) Uani d . 1 . . Ba Ba 0.17168(2) 0.67168(2) 0.240438 0.02187(7) Uani d . 0.403(6) . . Sr Sr2 0.17168(2) 0.67168(2) 0.240438 0.02187(7) Uani d . 0.411(7) . . Na Na1 0 0 0.23884(11) 0.00707(9) Uani d . 0.175 . . K K 0.17168(2) 0.67168(2) 0.240438 0.02187(7) Uani d . 0.1062 . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol Nb1 0.00649(8) 0.00649(8) 0.00533(11) -0.00017(8) 0 0 Nb Nb2 0.00727(7) 0.00625(6) 0.00720(7) 0.00083(4) 0.00020(8) -0.00146(8) Nb Sr1 0.00684(12) 0.00684(12) 0.0075(2) 0 0 0 Sr O1 0.0063(5) 0.0148(7) 0.0144(9) -0.0040(5) -0.0019(8) 0.0032(8) O O2 0.0172(8) 0.0068(5) 0.0081(9) 0.0062(5) -0.0011(7) -0.0034(6) O O3 0.0098(5) 0.0098(5) 0.0105(12) 0.0032(6) 0.0037(7) 0.0037(7) O O4 0.0259(13) 0.0259(13) 0.0052(15) 0.0048(15) 0 0 O O5 0.0148(8) 0.0195(10) 0.0034(8) -0.0030(7) 0.0007(6) -0.0014(8) O Ba 0.02641(11) 0.02641(11) 0.01278(14) -0.01650(14) -0.00053(10) -0.00053(10) Ba Sr2 0.02641(11) 0.02641(11) 0.01278(14) -0.01650(14) -0.00053(10) -0.00053(10) Sr Na1 0.00684(12) 0.00684(12) 0.0075(2) 0 0 0 Na K 0.02641(11) 0.02641(11) 0.01278(14) -0.01650(14) -0.00053(10) -0.00053(10) K 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 0.31100 0.31100 0.00000 2 0.31100 -0.31100 0.00000 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 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 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 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 Bax1 Ba x 1 Bay1 Ba y 1 Baz1 Ba z 1 Bax2 Ba x 2 Bay2 Ba y 2 Baz2 Ba 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 Na1x1 Na1 x 1 Na1y1 Na1 y 1 Na1z1 Na1 z 1 Na1x2 Na1 x 2 Na1y2 Na1 y 2 Na1z2 Na1 z 2 Kx1 K x 1 Ky1 K y 1 Kz1 K z 1 Kx2 K x 2 Ky2 K y 2 Kz2 K z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Nb1x1 0 -0.00102(3) Nb1y1 0 -0.00102(3) Nb1z1 -0.00001(6) 0 Nb1x2 0 0.00077(3) Nb1y2 0 -0.00077(3) Nb1z2 -0.00037(6) 0 Nb2x1 -0.00124(2) -0.00067(2) Nb2y1 0.00045(2) 0.00076(3) Nb2z1 -0.00035(3) -0.00044(3) Nb2x2 0.00118(3) -0.00074(3) Nb2y2 -0.00058(2) 0.00035(3) Nb2z2 0.00059(3) -0.00051(3) Sr1x1 0 0.00018(3) Sr1y1 0 0.00038(3) Sr1z1 -0.00014(7) 0 Sr1x2 0 0.00038(3) Sr1y2 0 -0.00018(3) Sr1z2 -0.00014(7) 0 O1x1 -0.0004(2) -0.0010(2) O1y1 0.0001(2) 0.0014(2) O1z1 0.0059(3) 0.0202(3) O1x2 0.0001(2) 0.0004(2) O1y2 -0.0004(2) -0.0009(2) O1z2 -0.0079(3) -0.0227(3) O2x1 -0.0019(2) -0.0019(2) O2y1 -0.00025(19) 0.00005(19) O2z1 0.0133(3) 0.0155(3) O2x2 0.0029(2) 0.0002(2) O2y2 0.00105(19) -0.00009(19) O2z2 -0.0185(3) 0.0076(2) O3x1 0.0016(2) 0.0003(2) O3y1 0.0016(2) 0.0003(2) O3z1 -0.0130(3) -0.0076(3) O3x2 -0.00038(19) 0.00022(19) O3y2 -0.00038(19) -0.00022(19) O3z2 0.0112(3) 0 O4x1 0 -0.0136(3) O4y1 0 -0.0136(3) O4z1 0.0059(7) 0 O4x2 0 0.0125(3) O4y2 0 -0.0125(3) O4z2 0.0035(8) 0 O5x1 -0.00194(15) 0.01050(16) O5y1 0.01284(19) -0.00672(18) O5z1 0.0002(3) -0.0008(4) O5x2 0.00421(16) -0.00572(16) O5y2 -0.01295(19) 0.01267(19) O5z2 0.0026(3) 0.0030(3) Bax1 0.000700(17) 0.000967(18) Bay1 0.000700(17) 0.000967(18) Baz1 0.00147(7) -0.00132(6) Bax2 -0.001487(19) 0.00534(3) Bay2 -0.001487(19) -0.00534(3) Baz2 -0.00061(7) 0 Sr2x1 0.000700(17) 0.000967(18) Sr2y1 0.000700(17) 0.000967(18) Sr2z1 0.00147(7) -0.00132(6) Sr2x2 -0.001487(19) 0.00534(3) Sr2y2 -0.001487(19) -0.00534(3) Sr2z2 -0.00061(7) 0 Na1x1 0 0.00018(3) Na1y1 0 0.00038(3) Na1z1 -0.00014(7) 0 Na1x2 0 0.00038(3) Na1y2 0 -0.00018(3) Na1z2 -0.00014(7) 0 Kx1 0.000700(17) 0.000967(18) Ky1 0.000700(17) 0.000967(18) Kz1 0.00147(7) -0.00132(6) Kx2 -0.001487(19) 0.00534(3) Ky2 -0.001487(19) -0.00534(3) Kz2 -0.00061(7) 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 BaU111 Ba U11 1 BaU221 Ba U22 1 BaU331 Ba U33 1 BaU121 Ba U12 1 BaU131 Ba U13 1 BaU231 Ba U23 1 BaU112 Ba U11 2 BaU222 Ba U22 2 BaU332 Ba U33 2 BaU122 Ba U12 2 BaU132 Ba U13 2 BaU232 Ba 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 KU111 K U11 1 KU221 K U22 1 KU331 K U33 1 KU121 K U12 1 KU131 K U13 1 KU231 K U23 1 KU112 K U11 2 KU222 K U22 2 KU332 K U33 2 KU122 K U12 2 KU132 K U13 2 KU232 K U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin BaU111 -0.00545(12) -0.00744(12) BaU221 -0.00545(12) -0.00744(12) BaU331 -0.00140(19) -0.00135(18) BaU121 0.00309(15) 0.00708(15) BaU131 0.00051(13) 0.00027(13) BaU231 0.00051(13) 0.00027(13) BaU112 0.00889(12) -0.00872(14) BaU222 0.00889(12) 0.00872(14) BaU332 0.00193(18) 0 BaU122 -0.00697(15) 0 BaU132 -0.00068(12) 0.00051(17) BaU232 -0.00068(12) -0.00051(17) Sr2U111 -0.00545(12) -0.00744(12) Sr2U221 -0.00545(12) -0.00744(12) Sr2U331 -0.00140(19) -0.00135(18) Sr2U121 0.00309(15) 0.00708(15) Sr2U131 0.00051(13) 0.00027(13) Sr2U231 0.00051(13) 0.00027(13) Sr2U112 0.00889(12) -0.00872(14) Sr2U222 0.00889(12) 0.00872(14) Sr2U332 0.00193(18) 0 Sr2U122 -0.00697(15) 0 Sr2U132 -0.00068(12) 0.00051(17) Sr2U232 -0.00068(12) -0.00051(17) KU111 -0.00545(12) -0.00744(12) KU221 -0.00545(12) -0.00744(12) KU331 -0.00140(19) -0.00135(18) KU121 0.00309(15) 0.00708(15) KU131 0.00051(13) 0.00027(13) KU231 0.00051(13) 0.00027(13) KU112 0.00889(12) -0.00872(14) KU222 0.00889(12) 0.00872(14) KU332 0.00193(18) 0 KU122 -0.00697(15) 0 KU132 -0.00068(12) 0.00051(17) KU232 -0.00068(12) -0.00051(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Nb1 O1 . 2_555 yes 1.994(5) 1.954(5) 1.969(5) Nb1 O1 . 3_555 yes 1.994(5) 1.954(5) 1.969(5) Nb1 O1 . 6_565 yes 1.995(5) 1.954(5) 1.969(5) Nb1 O1 . 7_455 yes 1.995(5) 1.954(5) 1.969(5) Nb1 O4 . . yes 1.886(13) 1.731(13) 1.823(8) Nb1 O4 . 9_554 yes 2.203(13) 2.061(13) 2.148(8) Nb2 O1 . 2_555 yes 1.961(5) 1.914(5) 1.933(5) Nb2 O2 . . yes 1.994(5) 1.942(5) 1.959(5) Nb2 O2 . 2_555 yes 2.052(5) 2.000(5) 2.021(5) Nb2 O3 . 2_655 yes 2.024(6) 1.971(6) 1.994(6) Nb2 O5 . 5_555 yes 1.900(6) 1.812(6) 1.854(6) Nb2 O5 . 13_554 yes 2.176(6) 2.067(6) 2.121(6) Sr1 O2 . . yes 3.138(5) 2.581(5) 2.856(5) Sr1 O2 . 9_555 yes 2.846(5) 2.497(5) 2.661(5) Sr1 O2 . 2_555 yes 3.138(5) 2.581(5) 2.856(5) Sr1 O2 . 10_555 yes 2.846(5) 2.497(5) 2.661(5) Sr1 O2 . 4_555 yes 3.138(5) 2.581(5) 2.856(5) Sr1 O2 . 12_555 yes 2.846(5) 2.497(5) 2.661(5) Sr1 O2 . 6_555 yes 3.138(5) 2.581(5) 2.856(5) Sr1 O2 . 14_555 yes 2.846(5) 2.497(5) 2.661(5) Sr1 O5 . 3_545 yes 2.827(5) 2.603(5) 2.718(5) Sr1 O5 . 5_555 yes 2.827(5) 2.603(5) 2.718(5) Sr1 O5 . 7_455 yes 2.827(5) 2.603(5) 2.718(5) Sr1 O5 . 8_445 yes 2.827(5) 2.603(5) 2.718(5) Ba O1 . 3_555 yes 3.208(6) 2.727(6) 2.948(6) Ba O1 . 11_555 yes 2.946(6) 2.635(6) 2.772(6) Ba O1 . 6_565 yes 3.208(6) 2.728(6) 2.955(6) Ba O1 . 14_565 yes 2.946(6) 2.635(6) 2.776(6) Ba O3 . . yes 3.002(6) 2.681(6) 2.837(5) Ba O3 . 9_555 yes 2.774(6) 2.615(6) 2.690(5) Ba O4 . . yes 3.291(4) 2.751(4) 3.032(4) Ba O5 . . yes 3.976(5) 2.914(5) 3.464(5) Ba O5 . 3_555 yes 3.662(5) 2.679(5) 3.163(5) Ba O5 . 6_565 yes 3.664(5) 2.678(5) 3.180(5) Ba O5 . 8_455 yes 3.976(5) 2.914(5) 3.438(5) Sr2 O1 . 3_555 yes 3.208(6) 2.727(6) 2.948(6) Sr2 O1 . 11_555 yes 2.946(6) 2.635(6) 2.772(6) Sr2 O1 . 6_565 yes 3.208(6) 2.728(6) 2.955(6) Sr2 O1 . 14_565 yes 2.946(6) 2.635(6) 2.776(6) Sr2 O3 . . yes 3.002(6) 2.681(6) 2.837(5) Sr2 O3 . 9_555 yes 2.774(6) 2.615(6) 2.690(5) Sr2 O4 . . yes 3.291(4) 2.751(4) 3.032(4) Sr2 O5 . . yes 3.976(5) 2.914(5) 3.464(5) Sr2 O5 . 3_555 yes 3.662(5) 2.679(5) 3.163(5) Sr2 O5 . 6_565 yes 3.664(5) 2.678(5) 3.180(5) Sr2 O5 . 8_455 yes 3.976(5) 2.914(5) 3.438(5) Na1 O2 . . yes 3.138(5) 2.581(5) 2.856(5) Na1 O2 . 9_555 yes 2.846(5) 2.497(5) 2.661(5) Na1 O2 . 2_555 yes 3.138(5) 2.581(5) 2.856(5) Na1 O2 . 10_555 yes 2.846(5) 2.497(5) 2.661(5) Na1 O2 . 4_555 yes 3.138(5) 2.581(5) 2.856(5) Na1 O2 . 12_555 yes 2.846(5) 2.497(5) 2.661(5) Na1 O2 . 6_555 yes 3.138(5) 2.581(5) 2.856(5) Na1 O2 . 14_555 yes 2.846(5) 2.497(5) 2.661(5) Na1 O5 . 3_545 yes 2.827(5) 2.603(5) 2.718(5) Na1 O5 . 5_555 yes 2.827(5) 2.603(5) 2.718(5) Na1 O5 . 7_455 yes 2.827(5) 2.603(5) 2.718(5) Na1 O5 . 8_445 yes 2.827(5) 2.603(5) 2.718(5) K O1 . 3_555 yes 3.208(6) 2.727(6) 2.948(6) K O1 . 11_555 yes 2.946(6) 2.635(6) 2.772(6) K O1 . 6_565 yes 3.208(6) 2.728(6) 2.955(6) K O1 . 14_565 yes 2.946(6) 2.635(6) 2.776(6) K O3 . . yes 3.002(6) 2.681(6) 2.837(5) K O3 . 9_555 yes 2.774(6) 2.615(6) 2.690(5) K O4 . . yes 3.291(4) 2.751(4) 3.032(4) K O5 . . yes 3.976(5) 2.914(5) 3.464(5) K O5 . 3_555 yes 3.662(5) 2.679(5) 3.163(5) K O5 . 6_565 yes 3.664(5) 2.678(5) 3.180(5) K O5 . 8_455 yes 3.976(5) 2.914(5) 3.438(5) data_KNSBN72 _chemical_formula_sum 'Ba0.26 K0.09 Na0.08 Nb2 O6 Sr0.67' _chemical_formula_weight 381.6 _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'X4bm' _space_group_ssg_name 'X4bm(\a\a0)(\a-\a0)' 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 1/2-x1,1/2+x2,x3,-x5,-x4 4 -x1,-x2,x3,-x4,-x5 5 1/2-x2,1/2-x1,x3,-x4,x5 6 x2,-x1,x3,-x5,x4 7 1/2+x1,1/2-x2,x3,x5,x4 8 1/2+x2,1/2+x1,x3,x4,-x5 9 x1,x2,1/2+x3,1/2+x4,1/2+x5 10 -x2,x1,1/2+x3,1/2+x5,1/2-x4 11 1/2-x1,1/2+x2,1/2+x3,1/2-x5,1/2-x4 12 -x1,-x2,1/2+x3,1/2-x4,1/2-x5 13 1/2-x2,1/2-x1,1/2+x3,1/2-x4,1/2+x5 14 x2,-x1,1/2+x3,1/2-x5,1/2+x4 15 1/2+x1,1/2-x2,1/2+x3,1/2+x5,1/2+x4 16 1/2+x2,1/2+x1,1/2+x3,1/2+x4,1/2-x5 _cell_length_a 12.4292(8) _cell_length_b 12.4292(8) _cell_length_c 7.8524(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1213.08(12) _cell_formula_units_Z 10 _cell_measurement_reflns_used 2000 _cell_measurement_temperature 293 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.30720 0.30720 0.00000 2 0.30720 -0.30720 0.00000 _exptl_crystal_type_of_structure mod _exptl_crystal_description sphere _exptl_crystal_colour 'transparent' _exptl_crystal_size_rad 0.117 _exptl_crystal_density_diffrn 5.221 _exptl_crystal_F_000 1719 _exptl_absorpt_coefficient_mu 14.106 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details '(Jana2000; Petricek and Dusek, 2000)' _exptl_absorpt_correction_T_min 0.106 _exptl_absorpt_correction_T_max 0.152 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Nonius CCD' _diffrn_measurement_method 'w scan, intergration method' _diffrn_reflns_number 96783 _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_av_unetI/netI 0.0155 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 40.46 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _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 _reflns_number_total 7577 _reflns_number_gt 6196 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0548 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_gt 0.0743 _refine_ls_wR_factor_ref 0.0743 _refine_ls_goodness_of_fit_ref 2.32 _refine_ls_number_reflns 6196 _refine_ls_number_parameters 129 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine_ls_shift/su_max 0.0059 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_max 3.07 _refine_diff_density_min -5.07 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.069(3) loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.0303 Sat1 '1st-order satellites' 0.1286 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K 0.201 0.249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ba -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Sr -1.531 3.250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Nb -2.073 0.622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Nb Nb1 0 0.5 0.00128(12) 0.00738(8) Uani d . 1 . . Nb Nb2 0.074907(18) 0.211795(17) -0.00681(10) 0.00831(6) Uani d . 1 . . Sr Sr1 0 0 0.23820(13) 0.00745(13) Uani d . 0.712(4) . . O O1 0.34394(15) 0.00525(14) -0.0263(3) 0.0090(3) Uiso d . 1 . . O O2 0.13855(16) 0.06807(15) -0.0286(3) 0.0106(3) Uiso d . 1 . . O O3 0.28142(15) 0.78142(15) -0.0207(4) 0.0093(4) Uiso d . 1 . . O O4 0 0.5 0.2334(7) 0.0184(8) Uiso d . 1 . . O O5 0.29630(13) 0.42457(15) 0.2277(3) 0.0091(4) Uiso d . 1 . . Ba Ba 0.17129(3) 0.67129(3) 0.240438 0.02574(9) Uani d . 0.247(8) . . Sr Sr2 0.17129(3) 0.67129(3) 0.240438 0.02574(9) Uani d . 0.560(8) . . Na Na1 0 0 0.23820(13) 0.00745(13) Uani d . 0.1975 . . Na K 0.17129(3) 0.67129(3) 0.240438 0.02574(9) Uani d . 0.12 . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol Nb1 0.00770(11) 0.00770(11) 0.00672(17) -0.00021(11) 0 0 Nb Nb2 0.00844(10) 0.00717(10) 0.00933(12) 0.00080(5) 0.00013(11) -0.00158(11) Nb Sr1 0.00702(18) 0.00702(18) 0.0083(3) 0 0 0 Sr Ba 0.03204(13) 0.03204(13) 0.0131(2) -0.0214(2) 0.00100(15) 0.00100(15) Ba Sr2 0.03204(13) 0.03204(13) 0.0131(2) -0.0214(2) 0.00100(15) 0.00100(15) Sr Na1 0.00702(18) 0.00702(18) 0.0083(3) 0 0 0 Na K 0.03204(13) 0.03204(13) 0.0131(2) -0.0214(2) 0.00100(15) 0.00100(15) Na 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 0.30720 -0.30720 0.00000 2 0.30720 -0.30720 0.00000 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 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 Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 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 Bax1 Ba x 1 Bay1 Ba y 1 Baz1 Ba z 1 Bax2 Ba x 2 Bay2 Ba y 2 Baz2 Ba 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 Na1x1 Na1 x 1 Na1y1 Na1 y 1 Na1z1 Na1 z 1 Na1x2 Na1 x 2 Na1y2 Na1 y 2 Na1z2 Na1 z 2 Kx1 K x 1 Ky1 K y 1 Kz1 K z 1 Kx2 K x 2 Ky2 K y 2 Kz2 K z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Nb1x1 0 -0.00164(3) Nb1y1 0 -0.00164(3) Nb1z1 -0.00030(6) 0 Nb1x2 0 0.00116(3) Nb1y2 0 -0.00116(3) Nb1z2 -0.00026(6) 0 Nb2x1 -0.00154(2) -0.00082(2) Nb2y1 0.00056(2) 0.00106(2) Nb2z1 -0.00036(3) -0.00061(3) Nb2x2 0.00136(2) -0.00106(2) Nb2y2 -0.00041(2) 0.00051(2) Nb2z2 0.00055(3) -0.00070(3) Sr1x1 0 0.00026(3) Sr1y1 0 0.00047(3) Sr1z1 -0.00022(7) 0 Sr1x2 0 0.00047(3) Sr1y2 0 -0.00026(3) Sr1z2 -0.00022(7) 0 O1x1 -0.00196(19) -0.00126(19) O1y1 -0.00055(19) 0.00210(19) O1z1 0.0077(3) 0.0249(3) O1x2 0.00045(18) -0.00015(19) O1y2 0.00145(18) -0.00329(18) O1z2 -0.0085(3) -0.0314(3) O2x1 -0.00120(18) -0.00078(18) O2y1 0.00011(18) -0.00053(18) O2z1 0.0139(3) 0.0212(3) O2x2 0.00272(18) 0.00174(18) O2y2 0.00121(18) -0.00084(18) O2z2 -0.0218(3) 0.0090(3) O3x1 0.00057(17) 0.00102(18) O3y1 0.00057(17) 0.00102(18) O3z1 -0.0168(4) -0.0108(3) O3x2 -0.00017(17) 0.00180(18) O3y2 -0.00017(17) -0.00180(18) O3z2 0.0172(4) 0 O4x1 0 -0.0178(3) O4y1 0 -0.0178(3) O4z1 0.0048(8) 0 O4x2 0 0.0124(3) O4y2 0 -0.0124(3) O4z2 0.0060(8) 0 O5x1 -0.00283(16) 0.01273(16) O5y1 0.01675(19) -0.0082(2) O5z1 -0.0010(3) 0.0020(4) O5x2 0.00482(16) -0.00632(17) O5y2 -0.01620(19) 0.01583(19) O5z2 -0.0003(3) 0.0025(4) Bax1 0.00108(2) 0.00140(2) Bay1 0.00108(2) 0.00140(2) Baz1 0.00343(7) -0.00242(7) Bax2 -0.00195(2) 0.00694(4) Bay2 -0.00195(2) -0.00694(4) Baz2 -0.00037(7) 0 Sr2x1 0.00108(2) 0.00140(2) Sr2y1 0.00108(2) 0.00140(2) Sr2z1 0.00343(7) -0.00242(7) Sr2x2 -0.00195(2) 0.00694(4) Sr2y2 -0.00195(2) -0.00694(4) Sr2z2 -0.00037(7) 0 Na1x1 0 0.00026(3) Na1y1 0 0.00047(3) Na1z1 -0.00022(7) 0 Na1x2 0 0.00047(3) Na1y2 0 -0.00026(3) Na1z2 -0.00022(7) 0 Kx1 0.00108(2) 0.00140(2) Ky1 0.00108(2) 0.00140(2) Kz1 0.00343(7) -0.00242(7) Kx2 -0.00195(2) 0.00694(4) Ky2 -0.00195(2) -0.00694(4) Kz2 -0.00037(7) 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 BaU111 Ba U11 1 BaU221 Ba U22 1 BaU331 Ba U33 1 BaU121 Ba U12 1 BaU131 Ba U13 1 BaU231 Ba U23 1 BaU112 Ba U11 2 BaU222 Ba U22 2 BaU332 Ba U33 2 BaU122 Ba U12 2 BaU132 Ba U13 2 BaU232 Ba 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 KU111 K U11 1 KU221 K U22 1 KU331 K U33 1 KU121 K U12 1 KU131 K U13 1 KU231 K U23 1 KU112 K U11 2 KU222 K U22 2 KU332 K U33 2 KU122 K U12 2 KU132 K U13 2 KU232 K U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin BaU111 -0.00890(14) -0.01454(16) BaU221 -0.00890(14) -0.01454(16) BaU331 -0.0019(2) -0.0014(2) BaU121 0.00600(17) 0.01362(19) BaU131 0.00063(12) -0.00077(12) BaU231 0.00063(12) -0.00077(12) BaU112 0.01438(15) -0.01199(16) BaU222 0.01438(15) 0.01199(16) BaU332 0.0034(2) 0 BaU122 -0.01290(19) 0 BaU132 0.00021(13) 0.00068(18) BaU232 0.00021(13) -0.00068(18) Sr2U111 -0.00890(14) -0.01454(16) Sr2U221 -0.00890(14) -0.01454(16) Sr2U331 -0.0019(2) -0.0014(2) Sr2U121 0.00600(17) 0.01362(19) Sr2U131 0.00063(12) -0.00077(12) Sr2U231 0.00063(12) -0.00077(12) Sr2U112 0.01438(15) -0.01199(16) Sr2U222 0.01438(15) 0.01199(16) Sr2U332 0.0034(2) 0 Sr2U122 -0.01290(19) 0 Sr2U132 0.00021(13) 0.00068(18) Sr2U232 0.00021(13) -0.00068(18) KU111 -0.00890(14) -0.01454(16) KU221 -0.00890(14) -0.01454(16) KU331 -0.0019(2) -0.0014(2) KU121 0.00600(17) 0.01362(19) KU131 0.00063(12) -0.00077(12) KU231 0.00063(12) -0.00077(12) KU112 0.01438(15) -0.01199(16) KU222 0.01438(15) 0.01199(16) KU332 0.0034(2) 0 KU122 -0.01290(19) 0 KU132 0.00021(13) 0.00068(18) KU232 0.00021(13) -0.00068(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Nb1 O1 . 2_555 yes 2.018(5) 1.923(5) 1.968(5) Nb1 O1 . 3_555 yes 2.018(5) 1.923(5) 1.968(5) Nb1 O1 . 6_565 yes 2.018(5) 1.923(5) 1.967(5) Nb1 O1 . 7_455 yes 2.018(5) 1.923(5) 1.967(5) Nb1 O4 . . yes 1.911(13) 1.734(14) 1.842(9) Nb1 O4 . 9_554 yes 2.187(10) 2.024(14) 2.127(9) Nb2 O1 . 2_555 yes 2.000(5) 1.887(5) 1.940(5) Nb2 O2 . . yes 2.011(5) 1.943(5) 1.972(5) Nb2 O2 . 2_555 yes 2.051(5) 1.971(5) 2.013(5) Nb2 O3 . 2_655 yes 2.050(5) 1.944(5) 1.995(5) Nb2 O5 . 5_555 yes 1.915(6) 1.805(6) 1.863(6) Nb2 O5 . 13_554 yes 2.174(6) 2.055(6) 2.110(6) Sr1 O2 . . yes 3.165(5) 2.533(5) 2.843(5) Sr1 O2 . 9_555 yes 2.906(5) 2.433(5) 2.656(5) Sr1 O2 . 2_555 yes 3.165(5) 2.533(5) 2.843(5) Sr1 O2 . 10_555 yes 2.906(5) 2.433(5) 2.656(5) Sr1 O2 . 4_555 yes 3.165(5) 2.533(5) 2.843(5) Sr1 O2 . 12_555 yes 2.906(5) 2.433(5) 2.656(5) Sr1 O2 . 6_555 yes 3.165(5) 2.533(5) 2.843(5) Sr1 O2 . 14_555 yes 2.906(5) 2.433(5) 2.656(5) Sr1 O5 . 3_545 yes 2.841(4) 2.573(4) 2.718(4) Sr1 O5 . 5_555 yes 2.841(4) 2.573(4) 2.718(4) Sr1 O5 . 7_455 yes 2.841(4) 2.573(4) 2.718(4) Sr1 O5 . 8_445 yes 2.841(4) 2.573(4) 2.718(4) Ba O1 . 3_555 yes 3.299(5) 2.643(5) 2.940(5) Ba O1 . 11_555 yes 2.976(5) 2.604(5) 2.768(5) Ba O1 . 6_565 yes 3.299(5) 2.643(5) 2.949(5) Ba O1 . 14_565 yes 2.976(5) 2.604(5) 2.772(5) Ba O3 . . yes 3.039(6) 2.622(6) 2.820(5) Ba O3 . 9_555 yes 2.835(6) 2.578(5) 2.699(5) Ba O4 . . yes 3.366(4) 2.657(4) 3.025(4) Ba O5 . . yes 4.105(5) 2.775(5) 3.462(5) Ba O5 . 3_555 yes 3.804(5) 2.550(5) 3.167(5) Ba O5 . 6_565 yes 3.805(5) 2.549(5) 3.188(5) Ba O5 . 8_455 yes 4.105(5) 2.774(5) 3.430(5) Sr2 O1 . 3_555 yes 3.299(5) 2.643(5) 2.940(5) Sr2 O1 . 11_555 yes 2.976(5) 2.604(5) 2.768(5) Sr2 O1 . 6_565 yes 3.299(5) 2.643(5) 2.949(5) Sr2 O1 . 14_565 yes 2.976(5) 2.604(5) 2.772(5) Sr2 O3 . . yes 3.039(6) 2.622(6) 2.820(5) Sr2 O3 . 9_555 yes 2.835(6) 2.578(5) 2.699(5) Sr2 O4 . . yes 3.366(4) 2.657(4) 3.025(4) Sr2 O5 . . yes 4.105(5) 2.775(5) 3.462(5) Sr2 O5 . 3_555 yes 3.804(5) 2.550(5) 3.167(5) Sr2 O5 . 6_565 yes 3.805(5) 2.549(5) 3.188(5) Sr2 O5 . 8_455 yes 4.105(5) 2.774(5) 3.430(5) Na1 O2 . . yes 3.165(5) 2.533(5) 2.843(5) Na1 O2 . 9_555 yes 2.906(5) 2.433(5) 2.656(5) Na1 O2 . 2_555 yes 3.165(5) 2.533(5) 2.843(5) Na1 O2 . 10_555 yes 2.906(5) 2.433(5) 2.656(5) Na1 O2 . 4_555 yes 3.165(5) 2.533(5) 2.843(5) Na1 O2 . 12_555 yes 2.906(5) 2.433(5) 2.656(5) Na1 O2 . 6_555 yes 3.165(5) 2.533(5) 2.843(5) Na1 O2 . 14_555 yes 2.906(5) 2.433(5) 2.656(5) Na1 O5 . 3_545 yes 2.841(4) 2.573(4) 2.718(4) Na1 O5 . 5_555 yes 2.841(4) 2.573(4) 2.718(4) Na1 O5 . 7_455 yes 2.841(4) 2.573(4) 2.718(4) Na1 O5 . 8_445 yes 2.841(4) 2.573(4) 2.718(4) K O1 . 3_555 yes 3.299(5) 2.643(5) 2.940(5) K O1 . 11_555 yes 2.976(5) 2.604(5) 2.768(5) K O1 . 6_565 yes 3.299(5) 2.643(5) 2.949(5) K O1 . 14_565 yes 2.976(5) 2.604(5) 2.772(5) K O3 . . yes 3.039(6) 2.622(6) 2.820(5) K O3 . 9_555 yes 2.835(6) 2.578(5) 2.699(5) K O4 . . yes 3.366(4) 2.657(4) 3.025(4) K O5 . . yes 4.105(5) 2.775(5) 3.462(5) K O5 . 3_555 yes 3.804(5) 2.550(5) 3.167(5) K O5 . 6_565 yes 3.805(5) 2.549(5) 3.188(5) K O5 . 8_455 yes 4.105(5) 2.774(5) 3.430(5)