#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000066.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_1000066 _chemical_name_systematic ; Yttrium barium palladium copper oxide (1/2/.5/2.5/7) ; _chemical_formula_structural 'Y Ba2 Pd.5 Cu2.5 O7' _chemical_formula_sum 'Ba2 Cu2.5 O7 Pd.5 Y' _publ_section_title ; Ordered Pd^2+^ - Cu^2+^ substitution in 1.2.3. superconductor: The oxide Y Ba~2~ Cu~3-x~ Pd~x~ O~y~ (x=0.5) with Pd^2+^ in square planar coordination. ; loop_ _publ_author_name 'Ferey, G' 'Le Bail, A' 'Laligant, Y' 'Hervieu, M' 'Raveau, B' 'Sulpice, A' 'Tournier, R' _journal_name_full 'Physica C (Amsterdam) (152,1988-)' _journal_coden_ASTM PHYCE6 _journal_volume 153 _journal_year 1988 _journal_page_first 489 _journal_page_last 490 _cell_length_a 3.841(1) _cell_length_b 3.883(1) _cell_length_c 11.671(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 174.1 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P m m m' _symmetry_Int_Tables_number 47 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' 'x,-y,-z' '-x,y,-z' '-x,-y,-z' 'x,y,-z' '-x,y,z' 'x,-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Y3+ 3.000 Ba2+ 2.000 Cu2+ 2.000 Pd2+ 2.000 O2- -2.000 O1- -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 Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d Ba1 Ba2+ 2 t 0.5 0.5 0.1841(3) 1. 0 d Cu1 Cu2+ 2 q 0. 0. 0.3582(7) 1. 0 d Cu2 Cu2+ 1 a 0. 0. 0. 0.50(9) 0 d Pd1 Pd2+ 1 a 0. 0. 0. 0.50(9) 0 d O1 O2- 2 q 0. 0. 0.158(3) 1. 0 d O2 O2- 2 r 0. 0.5 0.367(2) 1. 0 d O3 O2- 2 s 0.5 0. 0.388(2) 1. 0 d O4 O1- 1 b 0.5 0. 0. 1. 0 d _refine_ls_R_factor_all 0.0577