Materials Data on LiInSn by Materials Project

Abstract

LiInSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to four equivalent In and six equivalent Sn atoms to form LiIn4Sn6 tetrahedra that share corners with four equivalent SnLi6In4 tetrahedra, corners with six equivalent LiIn4Sn6 tetrahedra, edges with six equivalent SnLi6In4 tetrahedra, and faces with twelve equivalent LiIn4Sn6 tetrahedra. All Li–In bond lengths are 2.94 Å. All Li–Sn bond lengths are 3.39 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All In–Sn bond lengths are 2.94 Å. Sn is bonded to six equivalent Li and four equivalent In atoms to form distorted SnLi6In4 tetrahedra that share corners with four equivalent LiIn4Sn6 tetrahedra, corners with six equivalent SnLi6In4 tetrahedra, edges with six equivalent LiIn4Sn6 tetrahedra, and faces with twelve equivalent SnLi6In4 tetrahedra.