#------------------------------------------------------------------------------ #$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000398.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_1000398 _chemical_name_systematic ; Strontium sodium aluminium fluoride (7/2/6/34) ; _chemical_formula_structural 'Sr7 (Na2 Al6 F34)' _chemical_formula_sum 'Al6 F34 Na2 Sr7' _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 16.07199(300) _cell_length_b 10.822(1) _cell_length_c 7.258(1) _cell_angle_alpha 90 _cell_angle_beta 101.23(1) _cell_angle_gamma 90 _cell_volume 1238.2 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z' '-x,-y,-z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Al3+ 3.000 Na1+ 1.000 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+ 2 a 0. 0. 0. 1. 0 d Sr2 Sr2+ 4 i 0.26095(1) 0. 0.12281(3) 1. 0 d Sr3 Sr2+ 8 j 0.14543(1) 0.30113(1) 0.30265(2) 1. 0 d Al1 Al3+ 4 i 0.16876(4) 0. 0.5441(1) 1. 0 d Al2 Al3+ 8 j 0.11009(3) 0.2428(1) 0.7991(1) 1. 0 d Na1 Na1+ 2 d 0. 0.5 0.5 1. 0 d Na2 Na1+ 2 b 0. 0.5 0. 1. 0 d F1 F1- 8 j 0.3836(1) 0.1306(1) 0.0354(2) 1. 0 d F2 F1- 8 j 0.4052(1) 0.1487(1) 0.3899(2) 1. 0 d F3 F1- 8 j 0.2783(1) 0.2409(1) 0.1883(2) 1. 0 d F4 F1- 8 j 0.1305(1) 0.1323(1) 0.9943(2) 1. 0 d F5 F1- 8 j 0.2312(1) 0.1165(1) 0.4570(2) 1. 0 d F6 F1- 8 j 0.0002(1) 0.2210(1) 0.7955(2) 1. 0 d F7 F1- 8 j 0.1066(1) 0.1171(1) 0.6292(2) 1. 0 d F8 F1- 4 i 0.2462(1) 0. 0.7622(2) 1. 0 d F9 F1- 4 i 0.1020(1) 0. 0.3167(3) 1. 0 d F10 F1- 4 i 0.4235(1) 0. 0.7188(2) 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 0.0062(1) 0. 0.0007(1) 0.0105(1) 0. 0.0122(1) Sr2 0.0097(1) 0. 0.0027(1) 0.0097(1) 0. 0.0128(1) Sr3 0.0077(1) 0.0016 0.0012 0.0116(1) -0.0003 0.0090(1) Al1 0.0082(3) 0. 0.0018(2) 0.0065(2) 0. 0.0060(3) Al2 0.0067(2) 0.0004(1) 0.0020(1) 0.0074(2) 0.0001(1) 0.0061(2) Na1 0.0078(5) 0. 0.0033(4) 0.0104(5) 0. 0.0088(6) Na2 0.0133(7) 0. -0.0017(5) 0.0260(9) 0. 0.0119(7) F1 0.149(4) -0.0001(3) 0.0035(3) 0.0102(4) -0.0025(3) 0.0110(4) F2 0.0217(5) 0.0079(4) 0.0071(4) 0.0223(5) 0.0082(4) 0.0128(5) F3 0.0083(3) -0.0008(3) 0.0035(3) 0.0154(4) -0.0001(3) 0.0132(4) F4 0.0109(4) .0000(3) 0.0023(3) 0.0117(4) 0.0057(3) 0.0152(5) F5 0.0143(4) -0.0055(4) 0.0016(4) 0.0161(5) 0.0061(4) 0.0174(5) F6 0.0077(3) 0.0013(3) 0.0026(3) 0.0210(5) -0.0008(4) 0.0171(5) F7 0.0124(4) 0.0047(4) -0.0011(4) 0.0203(5) -0.0146(5) 0.0251(6) F8 0.0101(5) 0. -0.0011(5) 0.0168(6) 0. 0.0101(6) F9 0.0189(7) 0. -0.0020(6) 0.0262(9) 0. 0.0087(7) F10 0.0129(6) 0. 0.0023(5) 0.0103(5) 0. 0.0104(6) _refine_ls_R_factor_all 0.026 _cod_database_code 1000398 _journal_paper_doi 10.1016/0022-1139(93)03035-K