
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_31316-ICSD
_database_code_ICSD 31316
_audit_creation_date 1983-12-31
_audit_update_record 2006-04-01
_chemical_name_common 'Lithium scandium oxide'
_chemical_formula_structural 'Li Sc O2'
_chemical_formula_sum 'Li1 O2 Sc1'
_chemical_name_structure_type Î³âˆ’LiFeO2
_exptl_crystal_density_diffrn 3.41
_citation_title

;
To the knowledge of the alpha-Li Fe O2 type: An examination of Li Sc O2 and Na
Nd O2
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Kristallographie' 1983 164 121 127 ZEKRDZ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Kuo, Y.B.'
primary 'Scheld, W.'
primary 'Hoppe, R.'
_cell_length_a 4.1828(4)
_cell_length_b 4.1828(4)
_cell_length_c 9.331(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 163.25
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'I 41/a m d S'
_space_group_IT_number 141
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'y, -x+1/2, z+1/4'
2 '-y, x+1/2, z+1/4'
3 'y, -x, -z'
4 '-y, x, -z'
5 '-y, -x+1/2, z+1/4'
6 'y, x+1/2, z+1/4'
7 '-y, -x, -z'
8 'y, x, -z'
9 'x, -y+1/2, -z+1/4'
10 '-x, y+1/2, -z+1/4'
11 'x, -y, z'
12 '-x, y, z'
13 '-x, -y+1/2, -z+1/4'
14 'x, y+1/2, -z+1/4'
15 '-x, -y, z'
16 'x, y, z'
17 'y+1/2, -x, z+3/4'
18 '-y+1/2, x, z+3/4'
19 'y+1/2, -x+1/2, -z+1/2'
20 '-y+1/2, x+1/2, -z+1/2'
21 '-y+1/2, -x, z+3/4'
22 'y+1/2, x, z+3/4'
23 '-y+1/2, -x+1/2, -z+1/2'
24 'y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y, -z+3/4'
26 '-x+1/2, y, -z+3/4'
27 'x+1/2, -y+1/2, z+1/2'
28 '-x+1/2, y+1/2, z+1/2'
29 '-x+1/2, -y, -z+3/4'
30 'x+1/2, y, -z+3/4'
31 '-x+1/2, -y+1/2, z+1/2'
32 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Sc3+ 3
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li1 Li1+ 4 b 0 0 0.5 . 1.
Sc1 Sc3+ 4 a 0 0 0 . 1.
O1 O2- 8 e 0 0 0.2282(2) . 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Li1 Li1+ 0.0147(18) 0.0147(18) 0.0348(22) 0 0 0
Sc1 Sc3+ 0.0026(2) 0.0026(2) 0.0037(3) 0 0 0
O1 O2- 0.0063(10) 0.0049(10) 0.0067(10) 0 0 0
#End of TTdata_31316-ICSD