#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000072.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_1000072 _chemical_name_systematic ; Oxovanadium(IV) hydrogenphosphate dihydrate - $+beta ; _chemical_formula_structural 'V O (H P O4) (H2 O)2' _chemical_formula_sum 'H5 O7 P V' _publ_section_title ; Crystal Structure of $+beta-V O (H P O~4~) (H~2~ O)2 Solved from X-Ray Powder Diffraction ; loop_ _publ_author_name 'Le Bail, A' 'Ferey, G' 'Amoros, P' 'Beltran=Porter, D' 'Villeneuve, G' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 79 _journal_year 1989 _journal_page_first 169 _journal_page_last 176 _cell_length_a 5.659(2) _cell_length_b 7.578(4) _cell_length_c 12.623(5) _cell_angle_alpha 89.66(2) _cell_angle_beta 102.14(2) _cell_angle_gamma 92.23(2) _cell_volume 528.8 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number V4+ 4.000 P5+ 5.000 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 V1 V4+ 2 i 0.8860(7) 0.2762(5) 0.3628(3) 1. 0 d V2 V4+ 2 i 0.9087(7) 0.2197(5) 0.8621(3) 1. 0 d P1 P5+ 2 i 0.831(1) 0.3440(8) 0.6101(5) 1. 0 d P2 P5+ 2 i 0.847(1) 0.1605(7) 0.1070(5) 1. 0 d O1 O2- 2 i 0.963(2) 0.269(1) 0.713(1) 1. 0 d O2 O2- 2 i 0.958(2) 0.267(1) 0.219(1) 1. 0 d O3 O2- 2 i 0.959(2) 0.237(1) 0.023(1) 1. 0 d O4 O2- 2 i 0.882(2) 0.229(1) 0.509(1) 1. 0 d O5 O2- 2 i 0.265(2) 0.382(1) 0.903(1) 1. 2 d O6 O2- 2 i 0.224(2) 0.112(1) 0.406(1) 1. 2 d O7 O2- 2 i 0.860(2) 0.543(2) 0.5976(9) 1. 0 d O8 O2- 2 i 0.858(2) 0.962(2) 0.1211(9) 1. 0 d O9 O2- 2 i 0.646(2) 0.400(1) 0.3312(8) 1. 0 d O10 O2- 2 i 0.671(2) 0.099(1) 0.8364(9) 1. 0 d O11 O2- 2 i 0.550(2) 0.3136(9) 0.603(1) 1. 1 d O12 O2- 2 i 0.548(2) 0.197(1) 0.0805(9) 1. 1 d O13 O2- 2 i 0.726(2) 0.019(1) 0.3417(9) 1. 2 d O14 O2- 2 i 0.765(2) 0.466(1) 0.860(1) 1. 2 d H1 H1+ 2 i -1. -1. -1. 10. 0 dum _refine_ls_R_factor_all 0.0764