#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000272.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_1000272 _chemical_name_systematic 'Potassium tetrafluorogallate' _chemical_formula_structural 'K (Ga F4)' _chemical_formula_sum 'F4 Ga K' _publ_section_title ; ESR Study of Cr^3+^ and Fe^3+^ Ions in K Ga F~4~ Single Crystals ; loop_ _publ_author_name 'Courbion, G' 'Randrianohavy, J V' 'Rousseau, J J' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 81 _journal_year 1989 _journal_page_first 285 _journal_page_last 292 _cell_length_a 12.211(7) _cell_length_b 7.496(2) _cell_length_c 7.635(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 698.9 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2-z' '-x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ga3+ 3.000 K1+ 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 Ga1 Ga3+ 8 d 0.2491 0.0004 0.1249 1. 0 d K1 K1+ 4 c 0.518 0.75 0.1237(1) 1. 0 d K2 K1+ 4 c 0.9747 0.25 0.1242(1) 1. 0 d F1 F1- 8 d 0.7520(1) 0.0358(2) 0.1246(2) 1. 0 d F2 F1- 4 c 0.2805(1) 0.75 0.1580(2) 1. 0 d F3 F1- 4 c 0.2167(1) 0.25 0.0924(2) 1. 0 d F4 F1- 8 d 0.1024(1) -0.0426(1) 0.1284(2) 1. 0 d F5 F1- 8 d 0.3957(1) 0.0437(1) 0.1163(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 Ga1 0.0100(1) -0.0004 0.0001 0.0051(1) 0.0001 0.0066(1) K1 0.0224(2) 0. -0.0003(3) 0.0134(2) 0. 0.0161(2) K2 0.0222(2) 0. .0000(3) 0.0141(2) 0. 0.0163(2) F1 0.0360(7) 0.0021(4) -0.0002(3) 0.0186(5) -0.0004(5) 0.0072(4) F2 0.0211(6) 0. -0.0031(5) 0.0060(5) 0. 0.0197(6) F3 0.0208(6) 0. -0.0023(5) 0.0057(5) 0. 0.0198(7) F4 0.0110(3) -0.0017(3) 0.0005(5) 0.0146(4) -0.0012(6) 0.0250(4) F5 0.0111(3) -0.0020(3) 0.0005(4) 0.0143(4) 0.0019(5) 0.0209(4) _refine_ls_R_factor_all 0.0256 _cod_database_code 1000272