#------------------------------------------------------------------------------ #$Date: 2014-02-18 18:17:08 +0200 (Tue, 18 Feb 2014) $ #$Revision: 101885 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/33/1513334.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_1513334 loop_ _publ_author_name 'Joseph, J.' 'Vimala, T.M.' 'Sivasubramanian, V.' _publ_section_title ; Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the X-ray Rietveld method ; _journal_name_full 'Journal of Materials Science' _journal_page_first 1571 _journal_page_last 1575 _journal_volume 35 _journal_year 2000 _chemical_formula_structural 'Pb (Zr0.1 Ti0.9) O3' _chemical_formula_sum 'O3 Pb Ti0.9 Zr0.1' _chemical_name_systematic 'Lead Zirconium Titanium Oxide (1/0.1/0.9/3)' _space_group_IT_number 99 _symmetry_Int_Tables_number 99 _symmetry_space_group_name_Hall 'P 4 -2' _symmetry_space_group_name_H-M 'P 4 m m' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 1 _cell_length_a 3.9272(2) _cell_length_b 3.9272(2) _cell_length_c 4.1319(3) _cell_volume 63.726(7) _[local]_cod_data_source_file PZT_3.cif _[local]_cod_data_source_block PZT _[local]_cod_chemical_formula_sum_orig 'O3 Pb1 Ti0.9 Zr0.1' _cod_original_cell_volume 63.73 _cod_database_code 1513334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'y, -x, z' 2 '-y, x, z' 3 '-y, -x, z' 4 'y, x, z' 5 'x, -y, z' 6 '-x, y, z' 7 '-x, -y, z' 8 'x, y, z' 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_U_iso_or_equiv Pb1 Pb2+ 1 a 0 0 0 1. 0 0.53(2) Ti1 Ti4+ 1 b 0.5 0.5 0.5279(24) 0.9 0 0.24(9) Zr1 Zr4+ 1 b 0.5 0.5 0.5279(24) 0.1 0 0.24(9) O1 O2- 2 c 0.5 0 0.6163(27) 1. 0 1.44(27) O2 O2- 1 b 0.5 0.5 0.1288(37) 1. 0 1.44(27) loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2 Pb2+ 2 Ti4+ 4 Zr4+ 4