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 six equivalent In and four equivalent Sn atoms to form LiIn6Sn4 tetrahedra that share corners with four equivalent InLi6Sn4 tetrahedra, corners with six equivalent LiIn6Sn4 tetrahedra, edges with six equivalent InLi6Sn4 tetrahedra, and faces with twelve equivalent LiIn6Sn4 tetrahedra. All Li–In bond lengths are 3.40 Å. All Li–Sn bond lengths are 2.94 Å. In is bonded to six equivalent Li and four equivalent Sn atoms to form distorted InLi6Sn4 tetrahedra that share corners with four equivalent LiIn6Sn4 tetrahedra, corners with six equivalent InLi6Sn4 tetrahedra, edges with six equivalent LiIn6Sn4 tetrahedra, and faces with twelve equivalent InLi6Sn4 tetrahedra. All In–Sn bond lengths are 2.94 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms.