#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/97/9009776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9009776
loop_
_publ_author_name
'Vanderah, T. A.'
'Wong-Ng W'
'Toby, B. H.'
'Browning, V. M.'
'Shull, R. D.'
'Geyer, R. G.'
'Roth, R. S.'
_publ_section_title
;
 Characterization of ternary compounds in the BaO:Fe2O3:TiO2
 system: Ba6Fe45Ti17O106 and BaFe11Ti3O23
 Note: data from single-crystal X-ray diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              182
_journal_page_last               197
_journal_paper_doi               10.1006/jssc.1999.8075
_journal_volume                  143
_journal_year                    1999
_chemical_formula_structural     BaFe11Ti3O23
_chemical_formula_sum            'Ba Fe11.04 O23 Ti2.96'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.62
_cell_angle_gamma                90
_cell_length_a                   19.561
_cell_length_b                   8.6614
_cell_length_c                   10.120
_cell_formula_units_Z            4
_cell_volume                     1651.265
_database_code_amcsd             0013968
_exptl_crystal_density_diffrn    5.083
_cod_original_formula_sum        'Ba Fe11.04 Ti2.96 O23'
_cod_database_code               9009776
_amcsd_formula_title             BaFe11Ti3O23
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ba 0.00000 0.32589 0.25000 1.00000 0.00930
FeM1 0.06483 0.00640 0.44697 0.65000 0.00620
TiM1 0.06483 0.00640 0.44697 0.35000 0.00620
FeM2 -0.06677 0.63680 0.03491 0.72000 0.00560
TiM2 -0.06677 0.63680 0.03491 0.28000 0.00560
FeM3 -0.06724 0.81820 0.30542 0.63000 0.00630
TiM3 -0.06724 0.81820 0.30542 0.37000 0.00630
FeM4 0.31749 0.00090 0.22908 0.91000 0.00510
TiM4 0.31749 0.00090 0.22908 0.09000 0.00510
FeM5 0.17535 0.15330 0.24214 0.77000 0.00490
TiM5 0.17535 0.15330 0.24214 0.23000 0.00490
FeM6 0.18065 0.31230 0.51944 0.84000 0.00510
TiM6 0.18065 0.31230 0.51944 0.16000 0.00510
Fe7 0.28509 0.34930 0.07460 1.00000 0.01240
O1 0.23700 0.32340 0.37680 1.00000 0.00510
O2 0.12540 0.15860 0.39440 1.00000 0.00670
O3 0.24530 0.15530 0.12420 1.00000 0.00590
O4 -0.13070 0.67050 0.34240 1.00000 0.00620
O5 -0.12570 0.49020 0.09610 1.00000 0.00580
O6 -0.11600 0.82340 0.10430 1.00000 0.00460
O7 0.25400 0.02040 0.35880 1.00000 0.00620
O8 0.12420 0.33490 0.15160 1.00000 0.00530
O9 0.00100 0.16660 0.50990 1.00000 0.00730
O10 0.00000 0.66930 0.25000 1.00000 0.00800
O11 0.00000 -0.01760 0.25000 1.00000 0.00700
O12 0.00000 0.50000 0.50000 1.00000 0.00800
O13 0.11910 0.00710 0.64900 1.00000 0.00680
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013968
