#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1010001.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_1010001 _chemical_name_systematic 'Potassium fluorochromate' _chemical_formula_structural 'K Cr O3 F' _chemical_formula_sum 'Cr F K O3' _publ_section_title ; Die Krystallstruktur des Kaliumfluorochromats ; _space_group_IT_number 88 _symmetry_space_group_name_Hall 'I 4bw -1bw' _symmetry_space_group_name_H-M 'I 41/a :1' _[local]_cod_cif_authors_sg_H-M 'I 41/a S' loop_ _publ_author_name 'Ketelaar, J A A' 'Wegerif, E' _journal_name_full ; Recueil des Travaux Chimiques des Pays-Bas et de la Belgique ; _journal_coden_ASTM RTCPA3 _journal_volume 57 _journal_year 1938 _journal_page_first 1269 _journal_page_last 1275 _cell_length_a 5.46(1) _cell_length_b 5.46(1) _cell_length_c 12.89(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 384.3 _cell_formula_units_Z 4 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' 'x,1/2+y,1/4-z' '-x,1/2-y,1/4-z' '-y,x,-z' 'y,-x,-z' '-y,1/2+x,1/4+z' 'y,1/2-x,1/4+z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2+x,y,3/4-z' '1/2-x,-y,3/4-z' '1/2-y,1/2+x,1/2-z' '1/2+y,1/2-x,1/2-z' '1/2-y,x,3/4+z' '1/2+y,-x,3/4+z' loop_ _atom_type_symbol _atom_type_oxidation_number Cr6+ 6.000 K1+ 1.000 O2- -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 Cr1 Cr6+ 4 a 0. 0. 0. 1. 0 d K1 K1+ 4 b 0. 0. 0.5 1. 0 d O1 O2- 16 f 0.210(5) 0.090(5) 0.075(5) 0.75 0 d F1 F1- 16 f 0.210(5) 0.090(5) 0.075(5) 0.25 0 d