#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/90/1009025.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_1009025 loop_ _publ_author_name 'Muller, C' 'Baudour, J-L' 'Madigou, V' 'Bouree, F' 'Kiat, J-M' 'Favotto, C' 'Roubin, M' _publ_section_title ; Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3 ; _journal_coden_ASTM ASBSDK _journal_name_full 'Acta Crystallographica B (39,1983-)' _journal_page_first 8 _journal_page_last 16 _journal_volume 55 _journal_year 1999 _chemical_formula_structural 'Pb ((Hf0.4 Ti0.6) O3)' _chemical_formula_sum 'Hf0.4 O3 Pb Ti0.6' _chemical_name_systematic 'Lead hafnium titanium oxide (1/0.4/0.6/3)' _space_group_IT_number 99 _symmetry_cell_setting tetragonal _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 3.999(1) _cell_length_b 3.999(1) _cell_length_c 4.120(1) _cell_volume 65.9 _refine_ls_R_factor_all 0.087 _[local]_cod_chemical_formula_sum_orig 'Hf.4 O3 Pb Ti.6' _cod_database_code 1009025 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_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 0.539(3) 0.42 0 d Ti1 Ti4+ 1 b 0.5 0.5 0.499(3) 0.58 0 d O1 O2- 1 b 0.5 0.5 0.095(2) 1. 0 d O2 O2- 2 c 0.5 0. 0.615(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Pb2+ 2.420 Hf3+ 3.000 Ti4+ 4.000 O2- -2.000