#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$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)