Li3Be is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent Be(1) atoms to form distorted LiLi8Be4 cuboctahedra that share corners with twelve equivalent Li(1)Li8Be4 cuboctahedra, edges with eight equivalent Li(1)Li8Be4 cuboctahedra, edges with eight equivalent Be(1)Li12 cuboctahedra, faces with four equivalent Be(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8Be4 cuboctahedra. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to eight equivalent Li(1) and four equivalent Be(1) atoms. Be(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form BeLi12 cuboctahedra that share corners with four equivalent Be(1)Li12 cuboctahedra, edges with eight equivalent Be(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8Be4 cuboctahedra, faces with four equivalent Be(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8Be4 cuboctahedra.
Li3Be is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent Be(1) atoms to form distorted LiLi8Be4 cuboctahedra that share corners with twelve equivalent Li(1)Li8Be4 cuboctahedra, edges with eight equivalent Li(1)Li8Be4 cuboctahedra, edges with eight equivalent Be(1)Li12 cuboctahedra, faces with four equivalent Be(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8Be4 cuboctahedra. All Li(1)-Li(1) bond lengths are 2.71 Å. All Li(1)-Li(2) bond lengths are 2.76 Å. All Li(1)-Be(1) bond lengths are 2.76 Å. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to eight equivalent Li(1) and four equivalent Be(1) atoms. All Li(2)-Be(1) bond lengths are 2.71 Å. Be(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form BeLi12 cuboctahedra that share corners with four equivalent Be(1)Li12 cuboctahedra, edges with eight equivalent Be(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8Be4 cuboctahedra, faces with four equivalent Be(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8Be4 cuboctahedra.