Materials Data on LiMgN by Materials Project

Abstract

LiMgN 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 MgN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, and edges with six equivalent MgN4 tetrahedra. All Li–N bond lengths are 2.17 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra, corners with twelve equivalent MgN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. All Mg–N bond lengths are 2.17 Å. N3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.