#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000415.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_1000415 _chemical_name_systematic ; Mercury barium praseodymium copper oxide (1.5/2/1.3/2.2/8) ; _chemical_formula_structural '(Hg1.5 Pr0.3 Cu0.2) Ba2 Pr Cu2 O8' _chemical_formula_sum 'Ba2 Cu2.2 Hg1.5 O8 Pr1.3' _publ_section_title ; A mercury based cuprate with the 2212 structure: Hg2-x (Cu, Pr)x Ba2 Pr Cu2 O8-d ; loop_ _publ_author_name 'Martin, C' 'Hervieu, M' 'Van Tendeloo, G' 'Goutenoire, F' 'Michel, C' 'Maignan, A' 'Raveau, B' _journal_name_full 'Solid State Communications' _journal_coden_ASTM SSCOA4 _journal_volume 93 _journal_year 1995 _journal_page_first 53 _journal_page_last 56 _journal_issue 1 _cell_length_a 3.9236(1) _cell_length_b 3.9236(1) _cell_length_c 28.993(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 446.3 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'I 4/m m m' _symmetry_Int_Tables_number 139 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '-x,y,z' 'x,-y,z' '-y,x,z' 'y,-x,z' 'y,x,z' '-y,-x,z' '-x,-y,-z' 'x,y,-z' 'x,-y,-z' '-x,y,-z' 'y,-x,-z' '-y,x,-z' '-y,-x,-z' 'y,x,-z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-y,1/2+x,1/2+z' '1/2+y,1/2-x,1/2+z' '1/2+y,1/2+x,1/2+z' '1/2-y,1/2-x,1/2+z' '1/2-x,1/2-y,1/2-z' '1/2+x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2-z' '1/2-x,1/2+y,1/2-z' '1/2+y,1/2-x,1/2-z' '1/2-y,1/2+x,1/2-z' '1/2-y,1/2-x,1/2-z' '1/2+y,1/2+x,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Hg2+ 2.000 Pr2+ 2.000 Cu2+ 2.000 Ba2+ 2.000 Pr3+ 3.000 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 Hg1 Hg2+ 4 e 0.5 0.5 0.2136(1) 0.75 0 d Pr1 Pr2+ 4 e 0.5 0.5 0.2136(1) 0.15 0 d Cu1 Cu2+ 4 e 0.5 0.5 0.2136(1) 0.1 0 d Cu2 Cu2+ 4 e 0.5 0.5 0.0613(2) 1. 0 d Ba1 Ba2+ 4 e 0. 0. 0.1262(1) 1. 0 d Pr2 Pr3+ 2 a 0. 0. 0. 1. 0 d O1 O2- 8 g 0. 0.5 0.0554(6) 1. 0 d O2 O2- 4 e 0.5 0.5 0.150(1) 1. 0 d O3 O2- 4 e 0.5 0.5 0.285(1) 1. 0 d _refine_ls_R_factor_all 0.068 _cod_database_code 1000415