DOE OSTI2020
NaLi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Li atoms to form NaLi12 cuboctahedra that share corners with four equivalent NaLi12 cuboctahedra, edges with eight equivalent NaLi12 cuboctahedra, edges with sixteen equivalent LiNa4Li8 cuboctahedra, faces with four equivalent NaLi12 cuboctahedra, and faces with eight equivalent LiNa4Li8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.28 Å) Na–Li bond lengths. There are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Na and eight Li atoms to form distorted LiNa4Li8 cuboctahedra that share corners with twelve equivalent LiNa4Li8 cuboctahedra, edges with eight equivalent NaLi12 cuboctahedra, edges with eight equivalent LiNa4Li8 cuboctahedra, faces with four equivalent NaLi12 cuboctahedra, and faces with ten equivalent LiNa4Li8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Li–Li bond lengths. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Li atoms.