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#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/20/2102068.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_2102068
loop_
_publ_author_name
'Jones, G. O.'
'Thomas, P. A.'
_publ_section_title
;
 The tetragonal phase of Na~0.5~Bi~0.5~TiO~3~ -- a new variant of the
 perovskite structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              426
_journal_page_last               430
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Bi0.5 Na0.5 O3 Ti'
_[local]_cod_chemical_formula_sum_orig 'Bi0.5 Na0.5 O3 Ti1'
_chemical_formula_weight         211.88
_chemical_name_systematic        'sodium bismuth titanate'
_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                   5.51910(10)
_cell_length_b                   5.51910(10)
_cell_length_c                   3.9085(5)
_cell_volume                     119.055(5)
_diffrn_ambient_temperature      698
_diffrn_radiation_wavelength     1.595
_exptl_crystal_density_diffrn    5.91
_refine_ls_goodness_of_fit_all   .069
_refine_ls_number_parameters     39
_[local]_cod_data_source_file    bm0024.cif
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 .523(4) .05117 Uani .5
Bi2 .0 .5 .523(4) .07167 Uani .5
Ti3 .0 .0 .0 .01591 Uani 1.0
O4 .0 .0 .515(4) .04778 Uani 1.0
O5 .270(3) .230(3) .026(4) .03766 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 .048(5) .048(5) .058(5) -.004(2) .0 .0
Bi2 .076(4) .076(4) .064(8) -.003(2) .0 .0
Ti3 .021(2) .021(2) .006(4) .0 .0 .0
O4 .068(2) .068(2) .008(2) .0 .0 .0
O5 .0260(10) .0260(10) .061(2) -.012(2) .009(4) -.009(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Na/Bi O(1) 2.75976(6)
Na/Bi O(2) 2.86661(5)
Na/Bi O(2) 2.88216(5)
Na/Bi O(2) 2.64494(5)
Na/Bi O(2) 2.66178(5)
Na/Bi Ti 3.43429(6)
Na/Bi Ti 3.33021(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ti Na/Bi Ti 111.919(2)
Ti Na/Bi Ti 71.7390(10)
Ti Na/Bi O(1) 34.7480(10)
Ti Na/Bi O(1) 146.6670(10)
Ti Na/Bi O(1) 90.3960(10)
Ti Na/Bi O(2) 36.0530(10)
Ti Na/Bi O(2) 143.9770(10)
Ti Na/Bi O(2) 88.951(2)
Ti Na/Bi O(2) 90.778(2)
_cod_database_code 2102068
_journal_paper_doi 10.1107/S0108768100001166