#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000241.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_1000241 loop_ _publ_author_name 'Riviere, M' 'Fourquet, J L' 'Grins, J' 'Nygren, M' _publ_section_title ; The cubic Pyrochlores H~2x~ Sb~2x~ W~2-2x~ O~6~ n(H~2~ O); structural, thermal and electrical properties ; _journal_coden_ASTM MRBUAC _journal_name_full 'Materials Research Bulletin' _journal_page_first 965 _journal_page_last 975 _journal_paper_doi 10.1016/0025-5408(88)90051-7 _journal_volume 23 _journal_year 1988 _chemical_formula_structural 'H Sb W O6 (H2 O)' _chemical_formula_sum 'H3 O7 Sb W' _chemical_name_systematic 'Hydrogen antimony tungstate hydrate' _space_group_IT_number 227 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.281(2) _cell_length_b 10.281(2) _cell_length_c 10.281(2) _cell_volume 1086.7 _refine_ls_R_factor_all 0.166 _cod_original_sg_symbol_H-M 'F d -3 m Z' _cod_database_code 1000241 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_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 O1 O2- 48 f 0.3148(4) 0.125 0.125 1. 0 d Sb1 Sb5+ 16 c 0. 0. 0. 0.5 0 d W1 W6+ 16 c 0. 0. 0. 0.5 0 d O2 O2- 32 e 0.4179(7) 0.4179(7) 0.4179(7) 0.25 2 d H1 H1+ 32 ? -1. -1. -1. 0.75 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2.000 Sb5+ 5.000 W6+ 6.000 H1+ 1.000