#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001574.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_1001574 _chemical_name_systematic ; Mercury bismuth strontium neodymium calcium copper oxide (0.5/0.5/2/0.6/0.4/2/6.6) ; _chemical_formula_structural '(Hg0.5 Bi0.5) Sr2 (Nd0.6 Ca0.4) Cu2 O6.6' _chemical_formula_sum 'Bi0.5 Ca0.4 Cu2 Hg0.5 Nd0.6 O6.6 Sr2' _[local]_cod_chemical_formula_sum_orig 'Bi.5 Ca.4 Cu2 Hg.5 Nd.6 O6.6 Sr2' _publ_section_title ; A 94K Hg-based superconductor with a "1212" structure Hg~0.5~Bi~0.5~Sr~2~Ca~1-x~R~x~Cu~2~O~6+d~ (R=Nd,Y,Pr) ; loop_ _publ_author_name 'Pelloquin, D' 'Hervieu, M' 'Michel, C' 'Van=Tendeloo, G' 'Maignan, A' 'Raveau, B' _journal_name_full 'Physica C (Amsterdam) (152,1988-)' _journal_coden_ASTM PHYCE6 _journal_volume 216 _journal_year 1993 _journal_page_first 257 _journal_page_last 263 _cell_length_a 3.8259(2) _cell_length_b 3.8259(2) _cell_length_c 12.0029(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 175.7 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P 4/m m m' _symmetry_Int_Tables_number 123 _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' loop_ _atom_type_symbol _atom_type_oxidation_number Hg2+ 2.000 Bi3+ 3.000 Sr2+ 2.000 Cu2+ 2.050 Ca2+ 2.000 Nd3+ 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+ 1 a 0. 0. 0. 0.5 0 d Bi1 Bi3+ 1 a 0. 0. 0. 0.5 0 d Sr1 Sr2+ 2 h 0.5 0.5 0.2121(5) 1. 0 d Cu1 Cu2+ 2 g 0. 0. 0.3592(7) 1. 0 d Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.4 0 d Nd1 Nd3+ 1 d 0.5 0.5 0.5 0.6 0 d O1 O2- 4 i 0.5 0. 0.373(2) 1. 0 d O2 O2- 2 g 0. 0. 0.167(3) 1. 0 d O3 O2- 1 c 0.5 0.5 0. 0.6 0 d _refine_ls_R_factor_all 0.069