Materials Data on LiAl3 by Materials Project

Abstract

Al3Li is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Al atoms to form LiAl12 cuboctahedra that share corners with four equivalent LiAl12 cuboctahedra, edges with eight equivalent LiAl12 cuboctahedra, edges with sixteen equivalent AlLi4Al8 cuboctahedra, faces with four equivalent LiAl12 cuboctahedra, and faces with eight equivalent AlLi4Al8 cuboctahedra. There are four shorter (2.83 Å) and eight longer (2.86 Å) Li–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Li and eight Al atoms to form distorted AlLi4Al8 cuboctahedra that share corners with twelve equivalent AlLi4Al8 cuboctahedra, edges with eight equivalent LiAl12 cuboctahedra, edges with eight equivalent AlLi4Al8 cuboctahedra, faces with four equivalent LiAl12 cuboctahedra, and faces with ten equivalent AlLi4Al8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Al atoms.