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 Mg2+ and four equivalent P3- atoms to form distorted LiMg4P4 tetrahedra that share corners with twelve equivalent PLi4Mg6 tetrahedra, edges with twelve equivalent LiMg4P4 tetrahedra, and faces with four equivalent PLi4Mg6 tetrahedra. All Li–Mg bond lengths are 2.50 Å. All Li–P bond lengths are 2.50 Å. Mg2+ is bonded in a 10-coordinate geometry to four equivalent Li1+ and six equivalent P3- atoms. All Mg–P bond lengths are 2.89 Å. P3- is bonded to four equivalent Li1+ and six equivalent Mg2+ atoms to form distorted PLi4Mg6 tetrahedra that share corners with six equivalent PLi4Mg6 tetrahedra, corners with twelve equivalent LiMg4P4 tetrahedra, faces with four equivalent LiMg4P4 tetrahedra, and faces with twelve equivalent PLi4Mg6 tetrahedra.