#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/1/1000400.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000400 _chemical_name_systematic ; Strontium sodium zinc iron fluoride (6/2/1/6/34) ; _chemical_formula_structural '(Sr6.04 Na0.96) (Na Zn Fe6 F34)' _chemical_formula_sum 'F34 Fe6 Na1.96 Sr6.04 Zn' _publ_section_title ; On new fluorides with the jarlite-type structure: crystal structures of Na2 Sr7 Al6 F34, Na2 Sr6 Zn Fe6 F34 and Ba7 Ga6 (F, OH)32 . 2H2O ; loop_ _publ_author_name 'Hemon-Ribaud, A' 'Crosnier-Lopez, M P' 'Fourquet, J L' 'Courbion, G' _journal_name_full 'Journal of Fluorine Chemistry' _journal_coden_ASTM JFLCAR _journal_volume 68 _journal_year 1994 _journal_page_first 155 _journal_page_last 163 _cell_length_a 16.16699(300) _cell_length_b 11.013(1) _cell_length_c 15.090(2) _cell_angle_alpha 90 _cell_angle_beta 101.72(1) _cell_angle_gamma 90 _cell_volume 2630.7 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y,-z' '1/2+x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Na1+ 1.000 Fe3+ 3.000 Zn2+ 2.000 F1- -1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Sr1 Sr2+ 4 a 0. 0. 0. 1. 0 d Sr2 Sr2+ 8 f 0.2578(1) -0.0050(1) 0.0503(1) 0.78(1) 0 d Na1 Na1+ 8 f 0.2578(1) -0.0050(1) 0.0503(1) 0.22(1) 0 d Sr3 Sr2+ 8 f 0.1516(1) 0.3120(1) 0.1517(1) 0.88(1) 0 d Na2 Na1+ 8 f 0.1516(1) 0.3120(1) 0.1517(1) 0.12(1) 0 d Sr4 Sr2+ 8 f 0.1500(1) 0.2969(1) 0.6505(1) 0.86(1) 0 d Na3 Na1+ 8 f 0.1500(1) 0.2969(1) 0.6505(1) 0.14(1) 0 d Fe1 Fe3+ 8 f 0.1661(1) 0.0047(2) 0.2661(1) 1. 0 d Fe2 Fe3+ 8 f 0.1042(1) 0.2433(2) 0.4037(1) 1. 0 d Fe3 Fe3+ 8 f 0.1099(1) 0.2509(2) 0.8966(1) 1. 0 d Zn1 Zn2+ 4 e 0. 0.4935(3) 0.25 1. 0 d Na4 Na1+ 4 b 0. 0.5 0. 1. 0 d F1 F1- 8 f 0.3843(6) 0.1283(7) 0.0110(6) 1. 0 d F2 F1- 8 f 0.3841(6) 0.1227(7) 0.5123(6) 1. 0 d F3 F1- 8 f 0.4167(6) 0.1474(9) 0.7001(7) 1. 0 d F4 F1- 8 f 0.4089(8) 0.1185(9) 0.1937(7) 1. 0 d F5 F1- 8 f 0.2789(6) 0.2432(9) 0.5912(7) 1. 0 d F6 F1- 8 f 0.2719(6) 0.2217(8) 0.0947(7) 1. 0 d F7 F1- 8 f 0.1276(6) 0.1360(7) 0.5093(6) 1. 0 d F8 F1- 8 f 0.1290(6) 0.1174(7) 0.9799(7) 1. 0 d F9 F1- 8 f 0.2407(7) 0.0955(9) 0.7127(7) 1. 0 d F10 F1- 8 f 0.2234(6) 0.1485(8) 0.2418(7) 1. 0 d F11 F1- 8 f 0.0112(6) 0.2285(8) 0.0935(7) 1. 0 d F12 F1- 8 f 0.0056(6) 0.2252(9) 0.6098(8) 1. 0 d F13 F1- 8 f 0.0945(6) 0.0972(8) 0.3284(7) 1. 0 d F14 F1- 8 f 0.1140(6) 0.1470(7) 0.7906(6) 1. 0 d F15 F1- 8 f 0.2527(5) -0.0067(8) 0.3769(5) 1. 0 d F16 F1- 8 f 0.0972(7) 0.0151(11) 0.1504(6) 1. 0 d F17 F1- 8 f 0.4380(5) 0.0002(8) 0.3526(5) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Sr1 0.0103(6) 0.0012(7) -0.0013(5) 0.0127(6) -0.0009(7) 0.0184(7) Sr2 0.0159(7) 0.0003(6) 0.0035(5) 0.0094(6) 0.0023(6) 0.0228(7) Na1 0.0159(7) 0.0003(6) 0.0035(5) 0.0094(6) 0.0023(6) 0.0228(7) Sr3 0.0131(8) 0.0006(5) 0.0012(6) 0.0140(6) 0.0026(5) 0.0166(8) Na2 0.0131(8) 0.0006(5) 0.0012(6) 0.0140(6) 0.0026(5) 0.0166(8) Sr4 0.0139(8) 0.0001(5) 0.0014(6) 0.0153(7) 0.0012(5) 0.0147(8) Na3 0.0139(8) 0.0001(5) 0.0014(6) 0.0153(7) 0.0012(5) 0.0147(8) Fe1 0.0173(7) 0.0009(7) 0.0037(5) 0.0051(6) -0.0003(6) 0.0087(6) Fe2 0.0114(8) 0.0004(5) 0.0016(7) 0.0039(6) 0.0001(5) 0.0097(8) Fe3 0.0121(8) 0.0008(6) 0.0009(7) 0.0046(6) -0.0001(6) 0.0089(8) Zn1 0.0237(10) 0. 0.0045(8) 0.0171(10) 0. 0.0211(10) Na4 0.0202(35) -0.0001(41) -0.0004(27) 0.0249(38) -0.002(4) 0.0171(33) F1 0.0233(47) -0.0007(28) 0.0051(37) 0.0068(29) -0.0056(27) 0.0147(39) F2 0.0226(46) -0.0013(28) 0.0019(36) 0.0048(28) -0.0020(27) 0.0158(39) F3 0.0211(44) 0.0025(35) -0.0036(36) 0.0235(42) 0.0162(36) 0.0232(46) F4 0.0530(74) 0.0099(45) 0.0152(52) 0.0206(43) 0.0172(39) 0.0246(51) F5 0.0167(41) -0.0015(35) 0.0042(34) 0.0260(42) -0.0003(36) 0.0171(40) F6 0.0219(47) -0.0054(32) 0.0042(38) 0.0163(37) -0.0048(33) 0.0234(46) F7 0.0185(39) 0.0008(27) 0.0005(33) 0.0059(28) 0.0071(27) 0.0219(42) F8 0.0224(44) 0.0003(30) 0.0043(37) 0.0100(32) 0.0117(31) 0.0270(46) F9 0.0261(49) -0.0094(38) 0.0089(42) 0.0259(46) 0.0139(41) 0.0348(54) F10 0.0281(49) -0.0061(33) 0.0069(40) 0.0151(37) 0.0066(34) 0.0285(48) F11 0.0142(40) -0.0001(31) 0.0046(37) 0.0175(37) 0.0014(34) 0.0307(50) F12 0.0146(43) 0.0039(35) 0.0022(40) 0.0262(45) 0.0044(41) 0.0350(56) F13 0.0186(40) -0.0018(31) 0.0052(36) 0.0186(38) -0.0196(36) 0.0312(48) F14 0.0282(47) 0.0071(32) 0.0011(37) 0.0119(33) -0.0082(31) 0.0234(43) F15 0.0200(34) 0.0027(33) -0.0018(26) 0.0149(33) 0.0007(32) 0.0151(31) F16 0.0467(60) 0.0076(50) -0.0045(37) 0.0306(51) 0.0030(43) 0.0175(38) F17 0.0207(34) -0.0053(36) -0.0025(24) 0.0141(30) 0.0017(33) 0.0121(28) _refine_ls_R_factor_all 0.067