DOE OSTI2020
Li3Be is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Be atoms to form distorted LiLi8Be4 cuboctahedra that share corners with twelve equivalent LiLi8Be4 cuboctahedra, edges with eight equivalent LiLi8Be4 cuboctahedra, edges with eight equivalent BeLi12 cuboctahedra, faces with four equivalent BeLi12 cuboctahedra, and faces with ten equivalent LiLi8Be4 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.76 Å) Li–Li bond lengths. All Li–Be bond lengths are 2.76 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to eight equivalent Li and four equivalent Be atoms. All Li–Be bond lengths are 2.71 Å. Be is bonded to twelve Li atoms to form BeLi12 cuboctahedra that share corners with four equivalent BeLi12 cuboctahedra, edges with eight equivalent BeLi12 cuboctahedra, edges with sixteen equivalent LiLi8Be4 cuboctahedra, faces with four equivalent BeLi12 cuboctahedra, and faces with eight equivalent LiLi8Be4 cuboctahedra.