#------------------------------------------------------------------------------ #$Date: 2014-03-27 15:25:21 +0200 (Thu, 27 Mar 2014) $ #$Revision: 108151 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000147.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_1000147 _chemical_name_systematic ; Dipotassium sodium tris(tetrafluoroaluminate) ; _chemical_formula_structural 'K2 Na (Al F4)3' _chemical_formula_sum 'Al3 F12 K2 Na' _publ_section_title ; Structure determination of A2 Na Al3 F12 (A= K, Rb) ; loop_ _publ_author_name 'Le Bail, A.' 'Gao, Y.' 'Fourquet, J. L.' 'Jacoboni, C. J.' _journal_name_full 'Materials Research Bulletin' _journal_coden_ASTM MRBUAC _journal_volume 25 _journal_year 1990 _journal_page_first 831 _journal_page_last 839 _journal_paper_doi 10.1016/0025-5408(90)90059-B _cell_length_a 11.882(7) _cell_length_b 6.983(4) _cell_length_c 6.942(4) _cell_angle_alpha 90 _cell_angle_beta 125.59(3) _cell_angle_gamma 90 _cell_volume 670.8 _cell_formula_units_Z 2 _exptl_crystal_density_meas 2.9 _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_Int_Tables_number 11 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' '-x,-y,-z' 'x,1/2-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Na1+ 1.000 Al3+ 3.000 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 K1 K1+ 2 e 0.8937(1) 0.25 0.9071(1) 1. 0 d K2 K1+ 2 e 0.3581(1) 0.75 0.8923(1) 1. 0 d Na1 Na1+ 2 e 0.2407(1) 0.25 0.0312(2) 1. 0 d Al1 Al3+ 2 d 0.5 0.5 0.5 1. 0 d Al2 Al3+ 2 c 0. 0. 0.5 1. 0 d Al3 Al3+ 2 e 0.2811(1) 0.25 0.5891(1) 1. 0 d F1 F1- 2 e 0.4984(2) 0.25 0.4189(2) 1. 0 d F2 F1- 2 e 0.3788(2) 0.25 0.8985(2) 1. 0 d F3 F1- 2 e 0.0582(1) 0.75 0.5843(3) 1. 0 d F4 F1- 2 e 0.8215(2) 0.75 0.7174(2) 1. 0 d F5 F1- 4 f 0.6510(1) 0.0405(2) 0.7849(2) 1. 0 d F6 F1- 4 f 0.3946(1) 0.0626(2) 0.6068(2) 1. 0 d F7 F1- 4 f 0.9490(1) 0.9565(2) 0.2112(2) 1. 0 d F8 F1- 4 f 0.8260(1) 0.5608(2) 0.4081(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 K1 0.0222(2) 0. 0. 0.0254(3) 0.0147(2) 0.0229(2) K2 0.0155(2) 0. 0. 0.0359(3) 0.0081(2) 0.0201(2) Na1 0.0144(4) 0. 0. 0.0137(4) 0.0082(3) 0.0127(3) Al1 0.0078(2) -0.0004(2) 0.0053(2) 0.0054(3) 0.0003(2) 0.0089(2) Al2 0.0073(2) -0.0002(2) 0.0048(2) 0.0058(3) 0.0001(2) 0.0085(2) Al3 0.0075(2) 0. 0. 0.0079(3) 0.0062(2) 0.0096(2) F1 0.0156(5) 0. 0. 0.0062(5) 0.0094(4) 0.0136(5) F2 0.0125(5) 0. 0. 0.0270(6) 0.0056(4) 0.0092(4) F3 0.0115(5) 0. 0. 0.0055(5) 0.0062(4) 0.0145(5) F4 0.0137(5) 0. 0. 0.0235(6) 0.0060(4) 0.0090(4) F5 0.0120(3) -0.0005(3) 0.0040(3) 0.0127(4) -0.0007(3) 0.0115(3) F6 0.0154(3) 0.0043(3) 0.0141(3) 0.0111(4) 0.0022(3) 0.0199(4) F7 0.0187(4) -0.0016(3) 0.0088(3) 0.0125(4) -0.0021(3) 0.0104(3) F8 0.0095(3) 0.0009(3) 0.0090(3) 0.0120(4) -0.0029(3) 0.0205(4) _refine_ls_R_factor_all 0.038 _cod_database_code 1000147