#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/70/1527054.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_1527054 loop_ _publ_author_name 'le Fur, E.' 'de Villars, B.' 'Pivan, J.Y.' 'Tortelier, J.' _publ_section_title ; New data on rubidium vanadium phosphate. Structure determination of the disordered (V(V) - P(V)) compound Rb6 (V2 O3)2 (V O)2 (P O4)4 (H P2-x Vx O7) with x = 0.6 ; _journal_name_full 'International Journal of Inorganic Materials' _journal_page_first 9 _journal_page_last 15 _journal_volume 3 _journal_year 2001 _chemical_formula_sum 'H O31 P5.44 Rb6 V6.56' _chemical_name_systematic 'Rb6 (V2 O3)2 (V O)2 (P O4)4 (H P1.44 V0.56 O7)' _space_group_IT_number 31 _symmetry_space_group_name_Hall 'P 2ac -2' _symmetry_space_group_name_H-M 'P m n 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.5505 _cell_length_b 7.1404 _cell_length_c 14.484 _cell_volume 1401.414 _citation_journal_id_ASTM IJIMCR _cod_data_source_file leFur_IJIMCR_2001_1065.cif _cod_data_source_block H1O31P5.44Rb6V6.56 _cod_original_formula_sum 'H1 O31 P5.44 Rb6 V6.56' _cod_database_code 1527054 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y,z x+1/2,-y,z+1/2 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 O19 O-2 0.5 0.6969 0.0831 1 0.0 O7 O-2 0.3705 0.3023 0.2782 1 0.0 O3 O-2 0.1063 0.5312 0.9283 1 0.0 O5 O-2 0.1332 0.1992 0.2492 1 0.0 Rb2 Rb+1 0.25379 0.6597 0.10078 1 0.0 O9 O-2 0.2395 0.2766 0.4047 1 0.0 Rb1 Rb+1 0 0.8701 0.2632 1 0.0 V1 V+4 0.1296 0.405 0.3395 1 0.0 O16 O-2 0.3152 0.929 0.235 1 0.0 O10 O-2 0.1022 0.8861 0.924 1 0.0 O15 O-2 0.4038 0.9946 0.0628 1 0.0 O4 O-2 0.1013 0.3869 0.1047 1 0.0 O18 O-2 0.1861 0.575 0.2891 1 0.0 O12 O-2 0.5 0.3415 0.1087 1 0.0 O6 O-2 0.2602 0.2228 0.124 1 0.0 O13 O-2 0 0.4595 0.3033 1 0.0 V3 V+4 0 0.9933 0.0053 1 0.0 V2 V+4 0 0.4935 0.0246 1 0.0 P3 P+5 0.5 0.4796 0.0243 0.44 0.0 O2 O-2 0.105 0.0329 0.1004 1 0.0 O8 O-2 0 0.7071 0.0671 1 0.0 O11 O-2 0 0.1447 0.428 1 0.0 P4 P+5 0.1482 0.7085 0.8834 1 0.0 O14 O-2 0.3988 0.4723 -0.0382 1 0.0 O1 O-2 0 0.2053 0.9651 1 0.0 V4 V+4 0.372 0.0993 0.1867 1 0.0 P1 P+5 0.1492 0.211 0.1452 1 0.0 Rb4 Rb+1 0.26051 0.1485 0.92722 1 0.0 P2 P+5 0 0.1075 0.5289 1 0.0 V5 V+5 0.5 0.4796 0.0243 0.56 0.0 Rb3 Rb+1 0.5 0.6391 0.2733 1 0.0 O17 O-2 0.5 0.0367 0.2266 1 0.0