#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002312.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_2002312 _chemical_name_systematic 'Zinc diniobium oxide' _chemical_formula_structural 'Zn Nb2 O6' _chemical_formula_sum 'Nb2 O6 Zn' _publ_section_title ; Zn Ta2 O6, ein neuer Vertreter des tri Pb O2-$-alpha Typs (mit ergaenzenden Daten ueber Zn Nb2 O6) ; loop_ _publ_author_name 'Waburg, M' 'Mueller-Buschbaum, Hk' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_volume 508 _journal_year 1984 _journal_page_first 55 _journal_page_last 60 _cell_length_a 14.208 _cell_length_b 5.726 _cell_length_c 5.04 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 410.0 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,1/2-y,1/2+z' '1/2+x,1/2-y,-z' '-x,y,1/2-z' '-x,-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2+y,z' 'x,-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Zn2+ 2.000 Nb5+ 5.000 O2- -2.000 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 Zn1 Zn2+ 4 c 0. 0.3261(5) 0.25 1. 0 d Nb1 Nb5+ 8 d 0.1604(1) 0.1824(2) 0.7548(5) 1. 0 d O1 O2- 8 d 0.096(1) 0.109(3) 0.074(3) 1. 0 d O2 O2- 8 d 0.420(1) 0.117(3) 0.087(3) 1. 0 d O3 O2- 8 d 0.756(1) 0.124(2) 0.081(3) 1. 0 d _refine_ls_R_factor_all 0.072