#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/17/2201762.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_2201762
loop_
_publ_author_name
'Kolitsch, Uwe'
'Tillmanns, Ekkehart'
_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_iupac          'Sc2 Ti1 O5'
_chemical_formula_structural     'Sc2 Ti1 O5'
_chemical_formula_sum            'O5 Sc2 Ti'
_chemical_formula_weight         217.82
_chemical_name_common            'scandium titanate'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8510(10)
_cell_length_b                   10.131(2)
_cell_length_c                   10.287(2)
_cell_measurement_temperature    293(2)
_cell_volume                     401.34(15)
_database_code_amcsd             0010400
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.605
_cod_database_code               2201762
_amcsd_formula_title             Sc2TiO5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ti1 0.0000 0.36444(3) 0.43775(3) 0.00474(12) Uani d SP 0.40 . . Ti
Sc1 0.0000 0.36444(3) 0.43775(3) 0.00474(12) Uani d SP 0.60 . . Sc
Ti2 0.0000 0.30752(4) 0.7500 0.00549(13) Uani d SP 0.20 . . Ti
Sc2 0.0000 0.30752(4) 0.7500 0.00549(13) Uani d SP 0.80 . . Sc
O1 0.0000 0.45339(14) 0.61424(15) 0.0146(3) Uani d S 1 . . O
O2 -0.5000 0.23222(19) 0.7500 0.0088(3) Uani d S 1 . . O
O3 0.0000 0.19241(13) 0.57087(13) 0.0096(3) Uani d S 1 . . O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 O1 9_566 1.9215(15) yes
Ti1 O3 13_456 2.0117(6) yes
Ti1 O3 13_556 2.0117(6) ?
Ti1 O1 . 2.0269(16) yes
Ti1 O2 13_456 2.1655(10) yes
Ti1 O3 . 2.2164(14) yes
Sc2 O1 10_557 2.0333(14) yes
Sc2 O1 . 2.0333(14) ?
Sc2 O2 . 2.0711(9) yes
Sc2 O2 1_655 2.0711(9) ?
Sc2 O3 . 2.1807(14) yes
Sc2 O3 10_557 2.1807(14) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010400
