Materials Data on Li2GaAu by Materials Project

Abstract

Li2AuGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li, six equivalent Au, and four equivalent Ga atoms to form distorted LiLi4Ga4Au6 tetrahedra that share corners with eighteen LiLi4Au4 tetrahedra and faces with sixteen LiLi4Ga4Au6 tetrahedra. All Li–Li bond lengths are 2.71 Å. All Li–Au bond lengths are 3.12 Å. All Li–Ga bond lengths are 2.71 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Au atoms to form distorted LiLi4Au4 tetrahedra that share corners with twelve equivalent LiLi4Ga4Au6 tetrahedra, edges with twelve equivalent LiLi4Au4 tetrahedra, and faces with four equivalent LiLi4Ga4Au6 tetrahedra. All Li–Au bond lengths are 2.71 Å. Au is bonded in a distorted body-centered cubic geometry to ten Li and four equivalent Ga atoms. All Au–Ga bond lengths are 2.71 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms.