Materials Data on LiMgBi by Materials Project

Abstract

LiMgBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to four equivalent Bi atoms to form LiBi4 tetrahedra that share corners with four equivalent MgBi4 tetrahedra, corners with twelve equivalent LiBi4 tetrahedra, and edges with six equivalent MgBi4 tetrahedra. All Li–Bi bond lengths are 2.97 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with four equivalent LiBi4 tetrahedra, corners with twelve equivalent MgBi4 tetrahedra, and edges with six equivalent LiBi4 tetrahedra. All Mg–Bi bond lengths are 2.97 Å. Bi is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.