#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1009026.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_1009026 _chemical_name_systematic 'Lead hafnium titanium oxide (1/0.4/0.6/3)' _chemical_formula_structural 'Pb ((Hf0.4 Ti0.6) O3)' _chemical_formula_sum 'Hf.4 O3 Pb Ti.6' _publ_section_title ; Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3 ; loop_ _publ_author_name 'Muller, C' 'Baudour, J-L' 'Madigou, V' 'Bouree, F' 'Kiat, J-M' 'Favotto, C' 'Roubin, M' _journal_name_full 'Acta Crystallographica B (39,1983-)' _journal_coden_ASTM ASBSDK _journal_volume 55 _journal_year 1999 _journal_page_first 8 _journal_page_last 16 _cell_length_a 4.012(1) _cell_length_b 4.012(1) _cell_length_c 4.100(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 66.0 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P 4 m m' _symmetry_Int_Tables_number 99 _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' loop_ _atom_type_symbol _atom_type_oxidation_number Pb2+ 2.420 Hf3+ 3.000 Ti4+ 4.000 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 Pb1 Pb2+ 1 a 0. 0. 0. 1. 0 d Hf1 Hf3+ 1 b 0.5 0.5 0.535(2) 0.42 0 d Ti1 Ti4+ 1 b 0.5 0.5 0.495(4) 0.58 0 d O1 O2- 1 b 0.5 0.5 0.079(2) 1. 0 d O2 O2- 2 c 0.5 0. 0.597(1) 1. 0 d _refine_ls_R_factor_all 0.073