Materials Data on LiZnN by Materials Project

Abstract

LiZnN is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, and edges with six equivalent ZnN4 tetrahedra. All Li–N bond lengths are 2.14 Å. Zn2+ is bonded to four equivalent N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra, corners with twelve equivalent ZnN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. All Zn–N bond lengths are 2.14 Å. N3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Zn2+ atoms.