#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2103297.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2103297 loop_ _publ_author_name 'Jones, G. O.' 'Thomas, P. A.' _publ_section_title ; Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 168 _journal_page_last 178 _journal_volume 58 _journal_year 2002 _chemical_formula_sum 'Bi0.5 Na0.5 O3 Ti' _[local]_cod_chemical_formula_sum_orig 'Na0.5 Bi0.5 Ti O3' _chemical_formula_weight 211.88 _chemical_name_systematic 'sodium bismuth titanate' _space_group_IT_number 221 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.91368(3) _cell_length_b 3.91368(3) _cell_length_c 3.91368(3) _cell_volume 59.945(5) _computing_structure_refinement GSAS _diffrn_ambient_temperature 873 _diffrn_measurement_method step _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.594 _exptl_crystal_colour yellow _exptl_crystal_description powder _refine_ls_goodness_of_fit_all 0.710 _refine_ls_number_parameters 39 _[local]_cod_data_source_file os0082.cif _[local]_cod_data_source_block 873K loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z +z,+x,+y +y,+z,+x +x,+y,-z -z,+x,+y +y,-z,+x -z,+x,-y -y,-z,+x +y,-z,-x -x,+y,-z -z,-x,+y +x,-y,-z +y,+x,+z +z,+y,+x +x,+z,+y +y,+x,-z -z,+y,+x +x,-z,+y -z,+y,-x -x,-z,+y +x,-z,-y -y,+x,-z -z,-y,+x +y,-x,-z -x,-y,-z -z,-x,-y -y,-z,-x -x,-y,+z +z,-x,-y -y,+z,-x +z,-x,+y +y,+z,-x -y,+z,+x +x,-y,+z +z,+x,-y -x,+y,+z -y,-x,-z -z,-y,-x -x,-z,-y -y,-x,+z +z,-y,-x -x,+z,-y +z,-y,+x +x,+z,-y -x,+z,+y +y,-x,+z +z,+y,-x -y,+x,+z loop_ _atom_type_symbol Na Bi Ti O loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Na1 .0 .0 .0 .07687 Uani .5 Bi2 .0 .0 .0 .07676 Uani .5 Ti3 .5 .5 .5 .02185 Uani 1.0 O4 .5 .5 .0 .04542 Uani 1.0 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na1 .077(4) .0 .0 .077(4) .077(4) .0 Bi2 .077(2) .0 .0 .077(2) .077(2) .0 Ti3 .0220(10) .0 .0 .0220(10) .0220(10) .0 O4 .0620(10) .0 .0 .0620(10) .0120(10) .0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Na1 O 2.76739 Na1 Ti 3.38935(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O Na1 O 90.000000 O Na1 O 180.000000 O Na1 O 120.000000 O Na1 O 60.000000 O Ti O 179.980000 O Ti O 90.000000