#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/11/1001182.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_1001182 _chemical_name_systematic 'Tetraneodymium dibarium dizinc oxide' _chemical_formula_structural 'Nd4 Ba2 Zn2 O10' _chemical_formula_sum 'Ba2 Nd4 O10 Zn2' _publ_section_title ; Une nouvelle famille structurale: Les Oxydes Ln~4-2x~ Ba~2+2x~ Zn~2-x~ O~10-2x~ (Ln = La, Nd) ; loop_ _publ_author_name 'Michel, C' 'Er-Rakho, L' 'Raveau, B' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 42 _journal_year 1982 _journal_page_first 176 _journal_page_last 182 _cell_length_a 6.756(1) _cell_length_b 6.756(1) _cell_length_c 11.540(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 526.7 _cell_formula_units_Z 2 _exptl_crystal_density_meas 7.16 _symmetry_space_group_name_H-M 'I 4/m c m' _symmetry_Int_Tables_number 140 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' 'x,-y,1/2+z' '-x,y,1/2+z' '-y,x,z' 'y,-x,z' 'y,x,1/2+z' '-y,-x,1/2+z' '-x,-y,-z' 'x,y,-z' '-x,y,1/2-z' 'x,-y,1/2-z' 'y,-x,-z' '-y,x,-z' '-y,-x,1/2-z' 'y,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,z' '1/2-x,1/2+y,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,z' '1/2-y,1/2-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,-z' '1/2+x,1/2-y,-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,-z' '1/2+y,1/2+x,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Nd3+ 3.000 Ba2+ 2.000 Zn2+ 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 a 0. 0. 0.25 0.5 0 d Ba1 Ba2+ 4 a 0. 0. 0.25 0.5 0 d Nd2 Nd3+ 8 h 0.1711(7) 0.6711(7) 0. 0.75 0 d Ba2 Ba2+ 8 h 0.1711(7) 0.6711(7) 0. 0.25 0 d Zn1 Zn2+ 4 b 0. 0.5 0.25 1. 0 d O1 O2- 4 c 0. 0. 0. 1. 0 d O2 O2- 16 l 0.352(6) 0.852(6) 0.135(3) 1. 0 d _refine_ls_R_factor_all 0.067 _cod_database_code 1001182