Materials Data on Li2AlPd by Materials Project

Abstract

Li2PdAl 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 Pd, and four equivalent Al atoms to form distorted LiLi4Al4Pd6 tetrahedra that share corners with eighteen LiLi4Pd4 tetrahedra and faces with sixteen LiLi4Al4Pd6 tetrahedra. All Li–Li bond lengths are 2.64 Å. All Li–Pd bond lengths are 3.05 Å. All Li–Al bond lengths are 2.64 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Pd atoms to form distorted LiLi4Pd4 tetrahedra that share corners with twelve equivalent LiLi4Al4Pd6 tetrahedra, edges with twelve equivalent LiLi4Pd4 tetrahedra, and faces with four equivalent LiLi4Al4Pd6 tetrahedra. All Li–Pd bond lengths are 2.64 Å. Pd is bonded in a distorted body-centered cubic geometry to ten Li and four equivalent Al atoms. All Pd–Al bond lengths are 2.64 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms.