Materials Data on LiScSn by Materials Project

Abstract

LiScSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to four equivalent Sc and six equivalent Sn atoms to form distorted LiSc4Sn6 tetrahedra that share corners with four equivalent SnLi6Sc4 tetrahedra, corners with six equivalent LiSc4Sn6 tetrahedra, edges with six equivalent SnLi6Sc4 tetrahedra, and faces with twelve equivalent LiSc4Sn6 tetrahedra. All Li–Sc bond lengths are 2.92 Å. All Li–Sn bond lengths are 3.38 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Sc–Sn bond lengths are 2.92 Å. Sn is bonded to six equivalent Li and four equivalent Sc atoms to form distorted SnLi6Sc4 tetrahedra that share corners with four equivalent LiSc4Sn6 tetrahedra, corners with six equivalent SnLi6Sc4 tetrahedra, edges with six equivalent LiSc4Sn6 tetrahedra, and faces with twelve equivalent SnLi6Sc4 tetrahedra.