#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1006022.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_1006022 _chemical_name_systematic ; Neodymium cerium copper oxide (1.70/.30/1/4) ; _chemical_formula_structural 'Nd1.70 Ce.30 Cu O4' _chemical_formula_sum 'Ce0.3 Cu Nd1.7 O4' _[local]_cod_chemical_formula_sum_orig 'Ce.3 Cu Nd1.7 O4' _publ_section_title ; Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray (295K) and neutron (1.5K) powder diffraction ; loop_ _publ_author_name 'Paulus, E F' 'Yehia, I' 'Fuess, H' 'Rodriguez, J' 'Vogt, T' 'Stroebel, J' 'Klauda, M' 'Saemann-Ischenko, G' _journal_name_full 'Solid State Communications' _journal_coden_ASTM SSCOA4 _journal_volume 73 _journal_year 1990 _journal_page_first 791 _journal_page_last 795 _journal_issue 11 _cell_length_a 3.94616(8) _cell_length_b 3.94616(8) _cell_length_c 12.0441(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 187.6 _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 Nd3+ 3.000 Ce3+ 3.000 Cu2+ 2.000 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 Nd1 Nd3+ 4 e 0. 0. 0.3544(2) 0.85 0 d Ce1 Ce3+ 4 e 0. 0. 0.3544(2) 0.15 0 d Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d O1 O2- 4 c 0. 0.5 0. 1. 0 d O2 O2- 4 d 0. 0.5 0.25 1. 0 d _refine_ls_R_factor_all 0.0267 _cod_database_code 1006022