#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000030.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_1000030 _chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.9)' _chemical_formula_structural 'Y Ba2 Cu3 O6.9' _chemical_formula_sum 'Ba2 Cu3 O6.9 Y' _publ_section_title ; Joint X-ray and neutron refinement of the structure of superconducting YBa~2~Cu~3~O~7-x~: precision structure, anisotropic thermal parameters, strain and cation disorder ; loop_ _publ_author_name 'Williams, A' 'Kwei, G H' 'Dreele, R B von' 'Larson, A C' 'Raistrick, I D' 'Bish, D L' _journal_name_full ; Physical Review, Serie 3. B - Condensed Matter (18,1978-) ; _journal_coden_ASTM PRBMDO _journal_volume 37 _journal_year 1988 _journal_page_first 7960 _journal_page_last 7962 _cell_length_a 3.82030(8) _cell_length_b 3.88548(10) _cell_length_c 11.68349(23) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 173.4 _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+ 2.270 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 Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d Ba1 Ba2+ 2 t 0.5 0.5 0.18393(6) 1. 0 d Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d Cu2 Cu2+ 2 q 0. 0. 0.35501(8) 1. 0 d O1 O2- 1 e 0. 0.5 0. 0.910(8) 0 d O2 O2- 2 s 0.5 0. 0.37819(15) 1. 0 d O3 O2- 2 r 0. 0.5 0.37693(16) 1. 0 d O4 O2- 2 q 0. 0. 0.15840(13) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Y1 0.0085(8) 0.0106(8) 0.0085(6) 0. 0. 0. Ba1 0.0078(6) 0.0096(7) 0.0198(5) 0. 0. 0. Cu1 0.0080(9) 0.0115(9) 0.0150(7) 0. 0. 0. Cu2 0.0033(5) 0.0036(5) 0.0207(5) 0. 0. 0. O1 0.0161(16) 0.0104(11) 0.0080(14) 0. 0. 0. O2 0.0039(6) 0.0068(7) 0.0203(11) 0. 0. 0. O3 0.0109(8) 0.0084(7) 0.0056(11) 0. 0. 0. O4 0.0162(11) 0.0123(9) 0.0097(7) 0. 0. 0. _refine_ls_R_factor_all 0.0524 _cod_database_code 1000030