#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011028.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_1011028 loop_ _publ_author_name 'Cole, S S' 'Espenschied, H' _publ_section_title ; Lead titanate: crystal structure, temperature of formation, and specific gravity data ; _journal_coden_ASTM JPCHAX _journal_name_full 'Journal of Physical Chemistry' _journal_page_first 445 _journal_page_last 451 _journal_paper_doi 10.1021/j150381a009 _journal_volume 41 _journal_year 1937 _chemical_compound_source 'synthetic at 1473 K for 2 h' _chemical_formula_structural 'Pb (Ti O3)' _chemical_formula_sum 'O3 Pb Ti' _chemical_name_mineral Macedonite _chemical_name_systematic 'Lead titanate' _space_group_IT_number 47 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 47 _symmetry_space_group_name_Hall '-P 2 2' _symmetry_space_group_name_H-M 'P m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 4.000(3) _cell_length_b 4.211(2) _cell_length_c 3.875(2) _cell_volume 65.3 _exptl_crystal_density_meas 7.52 _cod_database_code 1011028 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z x,-y,-z -x,y,-z -x,-y,-z x,y,-z -x,y,z 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_calc_flag Pb1 Pb2+ 1 a 0. 0. 0. 1. 0 d Ti1 Ti4+ 1 h 0.5 0.5 0.5 1. 0 d O1 O2- 1 f 0.5 0.5 0. 1. 0 d O2 O2- 1 d 0.5 0. 0.5 1. 0 d O3 O2- 1 g 0. 0.5 0.5 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Pb2+ 2.000 Ti4+ 4.000 O2- -2.000