Materials Data on LiMgP by Materials Project

Abstract

LiMgP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra, corners with twelve equivalent LiP4 tetrahedra, and edges with six equivalent MgP4 tetrahedra. All Li–P bond lengths are 2.61 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with twelve equivalent MgP4 tetrahedra, and edges with six equivalent LiP4 tetrahedra. All Mg–P bond lengths are 2.61 Å. P3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.