Materials Data on LiZnAs by Materials Project

Abstract

LiZnAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, and edges with six equivalent ZnAs4 tetrahedra. All Li–As bond lengths are 2.59 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent ZnAs4 tetrahedra, and edges with six equivalent LiAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Zn2+ atoms.