#------------------------------------------------------------------------------
#$Date: 2020-03-17 12:34:05 +0100 (mar 17 de mar de 2020) $
#$Revision: 249446 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/32/2103295.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_2103295
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~TiO₃
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              168
_journal_page_last               178
_journal_paper_doi               10.1107/S0108768101020845
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Bi0.5 Na0.5 O3 Ti'
_chemical_formula_weight         211.88
_chemical_name_systematic        'sodium bismuth titanate'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.4887(2)
_cell_length_b                   5.4887(2)
_cell_length_c                   13.5048(8)
_cell_volume                     352.34(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      273
_diffrn_measurement_method       step
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.594
_exptl_crystal_colour            yellow
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_all   0.323
_refine_ls_number_parameters     42
_cod_data_source_file            os0082.cif
_cod_data_source_block           293K
_cod_depositor_comments
;
 There is a discrepancy between the number (apparently the measurement
 temparature) given in the title of the original datablock (293K), and
 the value provided for the '_diffrn_ambient_temperature' tag
 (273). Apparently, one of these values is mistyped. In the COD
 deposition, the tag value is retained, and the entry is flagged with
 a warning for this reason. The other two datablocks in this entry
 have matching values in the '_diffrn_ambient_temperature' tag and in
 the respective datablock headers. The problem is detected in the
 suplementary data file os0082.cif for the Acta Cryst B paper os0082
 as of 2008-06-06.

 Saulius Gra\<zulis
;
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
1 original warning
_cod_original_cell_volume        352.33(3)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Na0.5 Bi0.5 Ti O3'
_cod_database_code               2103295
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,x-y,+z
y-x,-x,+z
y-x,+y,+z+1/2
-y,-x,+z+1/2
+x,x-y,+z+1/2
+x+1/3,+y+2/3,+z+2/3
-y+1/3,x-y+2/3,+z+2/3
y-x+1/3,-x+2/3,+z+2/3
y-x+1/3,+y+2/3,+z+1/6
-y+1/3,-x+2/3,+z+1/6
+x+1/3,x-y+2/3,+z+1/6
+x+2/3,+y+1/3,+z+1/3
-y+2/3,x-y+1/3,+z+1/3
y-x+2/3,-x+1/3,+z+1/3
y-x+2/3,+y+1/3,+z+5/6
-y+2/3,-x+1/3,+z+5/6
+x+2/3,x-y+1/3,+z+5/6
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 .022(3) .011(2) .0 .022(3) .036(9) .0
Bi2 .036(2) .0180(10) .0 .036(2) .091(6) .0
Ti3 .011(2) .0060(10) .0 .011(2) .009(3) .0
O4 .031(3) .014(3) -.0110(10) .0060(10) .0480(10) -.004(3)
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 .2627(6) .02672 Uani .5
Bi2 .0 .0 .2627(6) .05411 Uani .5
Ti3 .0 .0 .0063(6) .01032 Uani 1.0
O4 .1260(10) .3360(10) .0833000 .0266 Uani 1.0
loop_
_atom_type_symbol
Na
Bi
Ti
O
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Ti Na1 Ti 71.8430(10)
Ti Na1 Ti 110.7530(10)
Ti Na1 O 71.843000
Ti Na1 O 93.911(5)
Ti Na1 O 37.3960(10)
Ti Na1 O 91.476000
Ti Na1 O 36.6810(10)
Ti Na1 O 147.138000
Ti Na1 O 35.0570(10)
Ti Na1 O 88.031(2)
Ti Na1 O 96.329(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Na1 O 2.91047(12)
Na1 O 2.52032(7)
Na1 O 2.97923(8)
Na1 O 2.61675(10)
Na1 Ti 3.4624(2)
Na1 Ti 3.29003(19)
Na1 Ti 3.39260(8)
Na1 Ti 3.33494(8)
