#------------------------------------------------------------------------------ #$Date: 2015-07-12 22:07:30 +0300 (Sun, 12 Jul 2015) $ #$Revision: 148347 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/70/1527056.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_1527056 loop_ _publ_author_name 'le Fur, E.' 'de Villars, B.' 'Tortelier, J.' 'Pivan, J.Y.' _publ_section_title ; Crystal structures of the microporous compounds M6 (V2 O3)2 (V O)2 (P O4)4 (Hy P2-x Vx O7) with M= K(+) ,Tl(+) ; _journal_name_full 'International Journal of Inorganic Materials' _journal_page_first 341 _journal_page_last 345 _journal_volume 3 _journal_year 2001 _chemical_formula_sum 'H O31 P5 Tl6 V7' _chemical_name_systematic 'Tl6 (V2 O3)2 (V O)2 ((P O4)4 (H P V 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 13.5472 _cell_length_b 7.1765 _cell_length_c 14.3812 _cell_volume 1398.162 _citation_journal_id_ASTM IJIMCR _cod_data_source_file leFur_IJIMCR_2001_1474.cif _cod_data_source_block H1O31P5Tl6V7 _cod_original_cell_volume 1398.161 _cod_chemical_formula_sum_orig 'H1 O31 P5 Tl6 V7' _cod_database_code 1527056 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 Tl1 Tl+1 0 0.6214 0.0544 1 0.0 P4 P+5 0 0.886 0.299 0.74 0.0 O18 O-2 0 0.028 0.096 1 0.0 O1 O-2 0.0967 0.984 0.264 1 0.0 V3 V+4 0 0.0014 0.8223 1 0.0 O16 O-2 0.403 0.53 0.862 1 0.0 V4 V+4 0.1292 0.0966 0.142 1 0.0 O20 O-2 0 0.693 0.245 0.74 0.0 V5 V+5 0.5 0.529 0.802 0.74 0.0 Tl2 Tl+1 0 0.1085 0.5632 1 0.0 V6 V+5 0 0.967 0.324 0.26 0.0 O7 O-2 0 0.792 0.859 1 0.0 P3 P+5 0.5 0.627 0.823 0.26 0.0 O13 O-2 0.8983 0.608 0.718 1 0.0 P2 P+5 0.3512 0.2124 0.1819 1 0.0 O5 O-2 0.2399 0.221 0.2048 1 0.0 O19 O-2 0.5 0.826 0.881 0.26 0.0 O10 O-2 0.3673 0.2 0.074 1 0.0 O14 O-2 0.312 0.571 0.0322 1 0.0 Tl4 Tl+1 0.26596 0.8619 0.90057 1 0.0 O4 O-2 0.1304 0.299 0.046 1 0.0 O12 O-2 0.2582 0.272 0.918 1 0.0 O6 O-2 0 0.285 0.756 1 0.0 O15 O-2 0 0.833 0.406 1 0.0 Tl3 Tl+1 0.24093 0.645 0.22356 1 0.0 O9 O-2 0.1021 0.107 0.901 1 0.0 V2 V+4 0.3697 0.4058 0.9842 1 0.0 O11 O-2 0.8956 0.961 0.723 1 0.0 O8 O-2 0.5 0.472 0.026 1 0.0 V1 V+4 0 0.4998 0.8018 1 0.0 O3 O-2 0.19 0.929 0.092 1 0.0 P1 P+5 0.1488 0.2857 0.9425 1 0.0 O2 O-2 0.1051 0.464 0.894 1 0.0 O17 O-2 0 0.334 0.219 1 0.0