#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000118.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_1000118 loop_ _publ_author_name 'Le Bail, A' 'Marcos, M D' 'Amoros, P' _publ_section_title ; Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from X-ray and neutron powder diffraction data. A monodimensional vanadium(IV) hypophosphite ; _journal_coden_ASTM INOCAJ _journal_name_full 'Inorganic Chemistry' _journal_page_first 2607 _journal_page_last 2613 _journal_paper_doi 10.1021/ic00090a021 _journal_volume 33 _journal_year 1994 _chemical_formula_structural '(V O) (H2 P O2)2 (H2 O)' _chemical_formula_sum 'H6 O6 P2 V' _chemical_name_systematic ; Oxovanadium bis(dihydrogenphosphate(I)) hydrate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 121.83(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.046(3) _cell_length_b 8.147(1) _cell_length_c 7.548(2) _cell_volume 629.4 _refine_ls_R_factor_all 0.032 _cod_database_code 1000118 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z 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 V1 V4+ 4 e 0. 0.7556(3) 0.25 1. 0 d P1 P1+ 8 f 0.2271(2) 0.6658(3) 0.7122(4) 1. 0 d O1 O2- 8 f 0.1437(3) 0.7861(4) 0.5472(5) 1. 0 d O2 O2- 8 f 0.1274(3) 0.7922(4) 0.1589(5) 1. 0 d O3 O2- 4 e 0. 0.0337(5) 0.25 1. 2 d O4 O2- 4 e 0. 0.5653(7) 0.25 1. 0 d H1 H1+ 8 f -1. -1. -1. 3. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number V4+ 4.000 P1+ 1.000 O2- -2.000 H1+ 1.000