#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2103296.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_2103296 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 100 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4 -2ab' _symmetry_space_group_name_H-M 'P 4 b m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.5179(2) _cell_length_b 5.5179(2) _cell_length_c 3.9073(2) _cell_volume 118.960(10) _computing_structure_refinement GSAS _diffrn_ambient_temperature 673 _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 0.786 _refine_ls_number_parameters 43 _[local]_cod_data_source_file os0082.cif _[local]_cod_data_source_block 673K loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -y,+x,+z -x,-y,+z +y,-x,+z -x+1/2,+y+1/2,+z -y+1/2,-x+1/2,+z +x+1/2,-y+1/2,+z +y+1/2,+x+1/2,+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 .5 .545(2) .04709 Uani .5 Bi2 .0 .5 .545(2) .05936 Uani .5 Ti3 .0 .0 .0 .01408 Uani 1.0 O4 .0 .0 .510(3) .04866 Uani 1.0 O5 .2710(10) .2290(10) .015(4) .03532 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 .051(6) .051(6) .039(2) .0010(10) .0 .0 Bi2 .071(3) .071(3) .037(6) -.002(4) .0 .0 Ti3 .014(2) .014(2) .014(4) .0 .0 .0 O4 .063(2) .063(2) .020(3) .0 .0 .0 O5 .0240(10) .0240(10) .056(2) -.0130(10) .001(3) -.001(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Na1 O(1) 2.76223(12) Na1 O(2) 2.95927(10) Na1 O(2) 2.80318(10) Na1 O(2) 2.73273(10) Na1 O(2) 2.56288(9) Na1 Ti 3.48421(12) Na1 Ti 3.28281(11) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Ti Na1 Ti 114.363(5) Ti Na1 Ti 72.918(2) Ti Na1 O(1) 35.660(2) Ti Na1 O(1) 150.023(3) Ti Na1 O(1) 91.540000 Ti Na1 O(2) 91.540(2) Ti Na1 O(2) 91.262(3) Ti Na1 O(2) 36.6010(10) Ti Na1 O(2) 142.994000 Ti Na1 O(2) 91.444(4) _cod_database_code 2103296