Materials Data on LiScI3 by Materials Project
LiScI3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share corners with six equivalent ScI6 octahedra, edges with three equivalent ScI6 octahedra, and faces with two equivalent LiI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–I bond lengths are 3.00 Å. Sc2+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent LiI6 octahedra, edges with three equivalent LiI6 octahedra, and faces with two equivalent ScI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Sc–I bond lengths are 2.98 Å. I1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sc2+ atoms.