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#$Date: 2021-01-06 08:34:41 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559964.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559964
loop_
_publ_author_name
'Aimi, A.'
'Horiuchi, K.'
'Yamaguchi, Y.'
'Ito, S.'
'Fujimoto, K.'
_publ_section_title
;
 Disordered off-center direction of Ti4+ in pseudo-cubic type BaTiO3
 prepared by mixed hydroxide process
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              73
_journal_page_last               78
_journal_paper_doi               10.2109/jcersj2.20147
_journal_volume                  129
_journal_year                    2021
_chemical_formula_sum            'Ba O3 Ti'
_chemical_name_common            'tetragonal BaTiO3'
_space_group_IT_number           99
_space_group_name_Hall           'P 4 -2'
_space_group_name_H-M_alt        'P 4 m m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   3.99048(9)
_cell_length_b                   3.99048(9)
_cell_length_c                   4.02303(10)
_cell_volume                     64.062(3)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            BaTiO3-tetra.cif
_cod_data_source_block           BaTiO3-tetragonal
_cod_original_cell_volume        64.062446
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               1559964
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 x,-y,z
6 -x,y,z
7 -y,-x,z
8 y,x,z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ba 1.0 0.000000 0.000000 0.000000 Biso 0.487(15) Ba
Ti 1.0 0.500000 0.500000 0.522(2) Biso 0.39(4) Ti
O1 1.0 0.500000 0.500000 -0.021(4) Biso 0.34(9) O
O2 1.0 0.500000 0.000000 0.488(4) Biso 0.34(9) O
