#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001147.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_1001147 _chemical_name_systematic 'Silver tantalum tungsten oxide hydrate' _chemical_formula_structural 'Ag Ta W O6 (H2 O)' _chemical_formula_sum 'Ag H2 O7 Ta W' _[local]_cod_chemical_formula_sum_orig 'H2 Ag O7 Ta W' _publ_section_title ; Sur deux pyrochlores inedits: Ag Ta W O~6~ (H~2~ O) et Ag Nb W O~6~ (H~2~ O) ; _space_group_IT_number 227 _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _[local]_cod_cif_authors_sg_H-M 'F d -3 m Z' loop_ _publ_author_name 'Groult, D' 'Michel, C' 'Raveau, B' _journal_name_full ; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie C, Sciences Chimiques (1966-) ; _journal_coden_ASTM CHDCAQ _journal_volume 274 _journal_year 1972 _journal_page_first 374 _journal_page_last 377 _cell_length_a 10.402(5) _cell_length_b 10.402(5) _cell_length_c 10.402(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1125.5 _cell_formula_units_Z 8 _exptl_crystal_density_meas 6.92 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,1/4-y,1/4-z' '1/4-x,y,1/4-z' '1/4-x,1/4-y,z' 'y,z,x' '1/4-y,1/4-z,x' 'y,1/4-z,1/4-x' '1/4-y,z,1/4-x' 'z,x,y' '1/4-z,x,1/4-y' '1/4-z,1/4-x,y' 'z,1/4-x,1/4-y' 'x,z,y' 'x,1/4-z,1/4-y' '1/4-x,1/4-z,y' '1/4-x,z,1/4-y' 'y,x,z' '1/4-y,x,1/4-z' 'y,1/4-x,1/4-z' '1/4-y,1/4-x,z' 'z,y,x' '1/4-z,1/4-y,x' '1/4-z,y,1/4-x' 'z,1/4-y,1/4-x' '-x,-y,-z' '-x,3/4+y,3/4+z' '3/4+x,-y,3/4+z' '3/4+x,3/4+y,-z' '-y,-z,-x' '3/4+y,3/4+z,-x' '-y,3/4+z,3/4+x' '3/4+y,-z,3/4+x' '-z,-x,-y' '3/4+z,-x,3/4+y' '3/4+z,3/4+x,-y' '-z,3/4+x,3/4+y' '-x,-z,-y' '-x,3/4+z,3/4+y' '3/4+x,3/4+z,-y' '3/4+x,-z,3/4+y' '-y,-x,-z' '3/4+y,-x,3/4+z' '-y,3/4+x,3/4+z' '3/4+y,3/4+x,-z' '-z,-y,-x' '3/4+z,3/4+y,-x' '3/4+z,-y,3/4+x' '-z,3/4+y,3/4+x' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' 'x,3/4-y,3/4-z' '1/2+x,1/4-y,3/4-z' '1/2+x,3/4-y,1/4-z' '1/4-x,1/2+y,3/4-z' '3/4-x,y,3/4-z' '3/4-x,1/2+y,1/4-z' '1/4-x,3/4-y,1/2+z' '3/4-x,1/4-y,1/2+z' '3/4-x,3/4-y,z' 'y,1/2+z,1/2+x' '1/2+y,z,1/2+x' '1/2+y,1/2+z,x' '1/4-y,3/4-z,1/2+x' '3/4-y,1/4-z,1/2+x' '3/4-y,3/4-z,x' 'y,3/4-z,3/4-x' '1/2+y,1/4-z,3/4-x' '1/2+y,3/4-z,1/4-x' '1/4-y,1/2+z,3/4-x' '3/4-y,z,3/4-x' '3/4-y,1/2+z,1/4-x' 'z,1/2+x,1/2+y' '1/2+z,x,1/2+y' '1/2+z,1/2+x,y' '1/4-z,1/2+x,3/4-y' '3/4-z,x,3/4-y' '3/4-z,1/2+x,1/4-y' '1/4-z,3/4-x,1/2+y' '3/4-z,1/4-x,1/2+y' '3/4-z,3/4-x,y' 'z,3/4-x,3/4-y' '1/2+z,1/4-x,3/4-y' '1/2+z,3/4-x,1/4-y' 'x,1/2+z,1/2+y' '1/2+x,z,1/2+y' '1/2+x,1/2+z,y' 'x,3/4-z,3/4-y' '1/2+x,1/4-z,3/4-y' '1/2+x,3/4-z,1/4-y' '1/4-x,3/4-z,1/2+y' '3/4-x,1/4-z,1/2+y' '3/4-x,3/4-z,y' '1/4-x,1/2+z,3/4-y' '3/4-x,z,3/4-y' '3/4-x,1/2+z,1/4-y' 'y,1/2+x,1/2+z' '1/2+y,x,1/2+z' '1/2+y,1/2+x,z' '1/4-y,1/2+x,3/4-z' '3/4-y,x,3/4-z' '3/4-y,1/2+x,1/4-z' 'y,3/4-x,3/4-z' '1/2+y,1/4-x,3/4-z' '1/2+y,3/4-x,1/4-z' '1/4-y,3/4-x,1/2+z' '3/4-y,1/4-x,1/2+z' '3/4-y,3/4-x,z' 'z,1/2+y,1/2+x' '1/2+z,y,1/2+x' '1/2+z,1/2+y,x' '1/4-z,3/4-y,1/2+x' '3/4-z,1/4-y,1/2+x' '3/4-z,3/4-y,x' '1/4-z,1/2+y,3/4-x' '3/4-z,y,3/4-x' '3/4-z,1/2+y,1/4-x' 'z,3/4-y,3/4-x' '1/2+z,1/4-y,3/4-x' '1/2+z,3/4-y,1/4-x' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-z' '-x,1/4+y,1/4+z' '1/2-x,3/4+y,1/4+z' '1/2-x,1/4+y,3/4+z' '3/4+x,1/2-y,1/4+z' '1/4+x,-y,1/4+z' '1/4+x,1/2-y,3/4+z' '3/4+x,1/4+y,1/2-z' '1/4+x,3/4+y,1/2-z' '1/4+x,1/4+y,-z' '-y,1/2-z,1/2-x' '1/2-y,-z,1/2-x' '1/2-y,1/2-z,-x' '3/4+y,1/4+z,1/2-x' '1/4+y,3/4+z,1/2-x' '1/4+y,1/4+z,-x' '-y,1/4+z,1/4+x' '1/2-y,3/4+z,1/4+x' '1/2-y,1/4+z,3/4+x' '3/4+y,1/2-z,1/4+x' '1/4+y,-z,1/4+x' '1/4+y,1/2-z,3/4+x' '-z,1/2-x,1/2-y' '1/2-z,-x,1/2-y' '1/2-z,1/2-x,-y' '3/4+z,1/2-x,1/4+y' '1/4+z,-x,1/4+y' '1/4+z,1/2-x,3/4+y' '3/4+z,1/4+x,1/2-y' '1/4+z,3/4+x,1/2-y' '1/4+z,1/4+x,-y' '-z,1/4+x,1/4+y' '1/2-z,3/4+x,1/4+y' '1/2-z,1/4+x,3/4+y' '-x,1/2-z,1/2-y' '1/2-x,-z,1/2-y' '1/2-x,1/2-z,-y' '-x,1/4+z,1/4+y' '1/2-x,3/4+z,1/4+y' '1/2-x,1/4+z,3/4+y' '3/4+x,1/4+z,1/2-y' '1/4+x,3/4+z,1/2-y' '1/4+x,1/4+z,-y' '3/4+x,1/2-z,1/4+y' '1/4+x,-z,1/4+y' '1/4+x,1/2-z,3/4+y' '-y,1/2-x,1/2-z' '1/2-y,-x,1/2-z' '1/2-y,1/2-x,-z' '3/4+y,1/2-x,1/4+z' '1/4+y,-x,1/4+z' '1/4+y,1/2-x,3/4+z' '-y,1/4+x,1/4+z' '1/2-y,3/4+x,1/4+z' '1/2-y,1/4+x,3/4+z' '3/4+y,1/4+x,1/2-z' '1/4+y,3/4+x,1/2-z' '1/4+y,1/4+x,-z' '-z,1/2-y,1/2-x' '1/2-z,-y,1/2-x' '1/2-z,1/2-y,-x' '3/4+z,1/4+y,1/2-x' '1/4+z,3/4+y,1/2-x' '1/4+z,1/4+y,-x' '3/4+z,1/2-y,1/4+x' '1/4+z,-y,1/4+x' '1/4+z,1/2-y,3/4+x' '-z,1/4+y,1/4+x' '1/2-z,3/4+y,1/4+x' '1/2-z,1/4+y,3/4+x' loop_ _atom_type_symbol _atom_type_oxidation_number Ag1+ 1.000 Ta5+ 5.000 W6+ 6.000 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 Ag1 Ag1+ 16 c 0. 0. 0. 0.5 0 d Ta1 Ta5+ 16 d 0.5 0.5 0.5 0.5 0 d W1 W6+ 16 d 0.5 0.5 0.5 0.5 0 d O1 O2- 48 f 0.435 0.125 0.125 1. 0 d O2 O2- 8 a 0.125 0.125 0.125 1. 2 d H1 H1+ 32 e -1. -1. -1. 0.5 0 dum _refine_ls_R_factor_all 0.048