#------------------------------------------------------------------------------ #$Date: 2015-10-05 13:28:05 +0300 (Mon, 05 Oct 2015) $ #$Revision: 159945 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/25/4002579.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_4002579 loop_ _publ_author_name 'Trikalitis, P.N.' 'Petkov, V.' 'Kanatzidis, M.G.' _publ_section_title ; Structure of redox intercalated (N H4)0.5 V2 O5 * m(H2 O) xerogel using the pair distribution function technique ; _journal_name_full 'Chemistry of Materials (1,1989-)' _journal_page_first 3337 _journal_page_last 3342 _journal_volume 15 _journal_year 2003 _chemical_formula_sum 'H3 N0.5 O5.5 V2' _chemical_name_systematic '(N H4)0.5 (V2 O5) (H2 O)0.5' _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 88.635 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.845 _cell_length_b 3.677 _cell_length_c 9.058 _cell_volume 394.401 _citation_journal_id_ASTM CMATEX _cod_data_source_file Trikalitis_CMATEX_2003_698.cif _cod_data_source_block H3N0.5O5.5V2 _cod_original_cell_volume 394.4008 _cod_database_code 4002579 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z -x,-y,-z x,-y,z x+1/2,y+1/2,z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv V1 V+4 0.93 0 0.167 1 0.0 O2 O-2 0.082 0 0.11 1 0.0 O1 O-2 0.389 0 0.146 1 0.0 O4 O-2 0.954 0 0.355 1 0.0 O6 O-2 0.61 0 0.49 0.5 0.0 N1 N-3 0.61 0 0.49 0.5 0.0 V2 V+4 0.229 0 0.174 1 0.0 O5 O-2 0.212 0 0.365 1 0.0 O3 O-2 0.758 0 0.104 1 0.0