#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/01/1010139.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_1010139 _chemical_name_systematic 'Ammonium pentafluorovanadate(III) hydrate' _chemical_formula_structural '(N H4)2 V F5 H2 O' _chemical_formula_sum 'F5 H10 N2 O V' _[local]_cod_chemical_formula_sum_orig 'H10 F5 N2 O V' _publ_section_title ; Sali complessi contenenti atomi o gruppi coordinati di specie diversa. Complessi a numero di coordinazione 6.-I. I sali (N H~4~)~2~ (V F~5~ (H~2~ O)), (Rb~2~ (V F~5~ (H~2~ O)), Tl~2~ (Cr F~5~ (H~2~ O)) ; loop_ _publ_author_name 'Pirani, R' _journal_name_full 'Gazzetta Chimica Italiana' _journal_coden_ASTM GCITA9 _journal_volume 62 _journal_year 1932 _journal_page_first 380 _journal_page_last 387 _cell_length_a 8.42(1) _cell_length_b 8.42(1) _cell_length_c 8.42(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 596.9 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'F m -3' _symmetry_Int_Tables_number 202 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'y,z,x' 'z,x,y' '-x,-y,-z' '-y,-z,-x' '-z,-x,-y' 'x,-y,-z' 'y,-z,-x' 'z,-x,-y' '-x,y,z' '-y,z,x' '-z,x,y' '-x,y,-z' '-y,z,-x' '-z,x,-y' 'x,-y,z' 'y,-z,x' 'z,-x,y' '-x,-y,z' '-y,-z,x' '-z,-x,y' 'x,y,-z' 'y,z,-x' 'z,x,-y' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' '-y,1/2-z,1/2-x' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' '-z,1/2-x,1/2-y' '1/2-z,-x,1/2-y' '1/2-z,1/2-x,-y' 'x,1/2-y,1/2-z' '1/2+x,-y,1/2-z' '1/2+x,1/2-y,-z' 'y,1/2-z,1/2-x' '1/2+y,-z,1/2-x' '1/2+y,1/2-z,-x' 'z,1/2-x,1/2-y' '1/2+z,-x,1/2-y' '1/2+z,1/2-x,-y' '-x,1/2+y,1/2+z' '1/2-x,y,1/2+z' '1/2-x,1/2+y,z' '-y,1/2+z,1/2+x' '1/2-y,z,1/2+x' '1/2-y,1/2+z,x' '-z,1/2+x,1/2+y' '1/2-z,x,1/2+y' '1/2-z,1/2+x,y' '-x,1/2+y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-z' '-y,1/2+z,1/2-x' '1/2-y,z,1/2-x' '1/2-y,1/2+z,-x' '-z,1/2+x,1/2-y' '1/2-z,x,1/2-y' '1/2-z,1/2+x,-y' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2+x,1/2-y,z' 'y,1/2-z,1/2+x' '1/2+y,-z,1/2+x' '1/2+y,1/2-z,x' 'z,1/2-x,1/2+y' '1/2+z,-x,1/2+y' '1/2+z,1/2-x,y' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' '-y,1/2-z,1/2+x' '1/2-y,-z,1/2+x' '1/2-y,1/2-z,x' '-z,1/2-x,1/2+y' '1/2-z,-x,1/2+y' '1/2-z,1/2-x,y' 'x,1/2+y,1/2-z' '1/2+x,y,1/2-z' '1/2+x,1/2+y,-z' 'y,1/2+z,1/2-x' '1/2+y,z,1/2-x' '1/2+y,1/2+z,-x' 'z,1/2+x,1/2-y' '1/2+z,x,1/2-y' '1/2+z,1/2+x,-y' loop_ _atom_type_symbol _atom_type_oxidation_number N3- -3.000 V3+ 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 N1 N3- 8 c 0.25 0.25 0.25 1. 4 d V1 V3+ 4 a 0. 0. 0. 1. 0 d F1 F1- 24 e 0.24 0. 0. 0.83 0 d O1 O2- 24 e 0.24 0. 0. 0.17 0 d H1 H1+ 32 f -1. -1. -1. 1.25 0 dum _cod_database_code 1010139