ZrLi2Al crystallizes in the cubic F-43m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Al(1) atoms to form distorted edge-sharing LiLi4Al4 tetrahedra. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(1) and four equivalent Zr(1) atoms. Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Al(1) atoms. Al(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Zr(1) atoms.
ZrLi2Al crystallizes in the cubic F-43m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Al(1) atoms to form distorted edge-sharing LiLi4Al4 tetrahedra. All Li(1)-Li(2) bond lengths are 2.85 Å. All Li(1)-Al(1) bond lengths are 2.85 Å. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(1) and four equivalent Zr(1) atoms. All Li(2)-Zr(1) bond lengths are 2.85 Å. Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(2) and four equivalent Al(1) atoms. All Zr(1)-Al(1) bond lengths are 2.85 Å. Al(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Zr(1) atoms.