Materials Data on LiSbAu by Materials Project

Abstract

LiAuSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent AuSb4 tetrahedra, corners with twelve equivalent LiSb4 tetrahedra, and edges with six equivalent AuSb4 tetrahedra. All Li–Sb bond lengths are 2.79 Å. Au2+ is bonded to four equivalent Sb3- atoms to form AuSb4 tetrahedra that share corners with four equivalent LiSb4 tetrahedra, corners with twelve equivalent AuSb4 tetrahedra, and edges with six equivalent LiSb4 tetrahedra. All Au–Sb bond lengths are 2.79 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Au2+ atoms.