Materials Data on LiMgSb by Materials Project

Abstract

LiMgSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with twelve equivalent MgSb4 tetrahedra, edges with twelve equivalent LiSb6 octahedra, and faces with four equivalent MgSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Sb bond lengths are 3.33 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent MgSb4 tetrahedra, and faces with four equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–Sb bond lengths are 2.88 Å. Sb3- is bonded to six equivalent Li1+ and four equivalent Mg2+ atoms to form a mixture of distorted corner and face-sharing SbLi6Mg4 tetrahedra.