#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007942.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_9007942
loop_
_publ_author_name
'Kolitsch, U.'
'Tillmanns, E.'
_publ_section_title
;
 Sc2TiO5, an entropy-stabilized pseudobrookite-type compound
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i36
_journal_page_last               i39
_journal_paper_doi               10.1107/S1600536803003544
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     Sc2TiO5
_chemical_formula_sum            'O5 Sc2 Ti'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.8510
_cell_length_b                   10.131
_cell_length_c                   10.287
_cell_formula_units_Z            4
_cell_volume                     401.342
_exptl_crystal_density_diffrn    3.604
_cod_original_formula_sum        '(Sc2 Ti) O5'
_cod_database_code               9007942
loop_
_symmetry_equiv_pos_as_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
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
Sc1 0.00000 0.36444 0.43775 0.60000 0.00474
Ti1 0.00000 0.36444 0.43775 0.40000 0.00474
Sc2 0.00000 0.30752 0.75000 0.80000 0.00549
Ti2 0.00000 0.30752 0.75000 0.20000 0.00549
O1 0.00000 0.45339 0.61424 1.00000 0.01460
O2 -0.50000 0.23222 0.75000 1.00000 0.00880
O3 0.00000 0.19241 0.57087 1.00000 0.00960
_cod_duplicate_entry 2201762
