#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000109.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_1000109 _chemical_name_systematic ; Dipotassium aquaoxonium nonafluorodialuminate ; _chemical_formula_structural 'K2 (H5 O2) (Al2 F9)' _chemical_formula_sum 'Al2 F9 H5 K2 O2' _[local]_cod_chemical_formula_sum_orig 'H5 Al2 F9 K2 O2' _publ_section_title ; Crystal structure and thermolysis of K~2~(H~5~O~2~)Al~2~F~9~ ; loop_ _publ_author_name 'Le Bail, A' 'Duroy, H' 'Fourquet, J L' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 98 _journal_year 1992 _journal_page_first 151 _journal_page_last 158 _cell_length_a 11.5418(7) _cell_length_b 11.3437(7) _cell_length_c 3.6733(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 480.9 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P b a m' _symmetry_Int_Tables_number 55 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '1/2+x,1/2-y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' 'x,y,-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Al3+ 3.000 F1- -1.000 O2- -2.000 H1+ 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+ 4 g 0.3564(2) 0.3156(2) 0. 1. 0 d Al1 Al3+ 4 h 0.1247(2) 0.1018(2) 0.5 1. 0 d F1 F1- 4 h 0.2430(3) 0.1982(4) 0.5 1. 0 d F2 F1- 4 h 0.0237(3) 0.2183(3) 0.5 1. 0 d F3 F1- 4 g 0.1188(3) 0.0963(3) 0. 1. 0 d F4 F1- 4 h 0.2152(3) 0.9766(3) 0.5 1. 0 d F5 F1- 2 b 0. 0. 0.5 1. 0 d O1 O2- 8 i 0.0733(3) 0.4302(4) 0.369(2) 0.5 0 d H1 H1+ 8 i -1. -1. -1. 1.25 0 dum _refine_ls_R_factor_all 0.035