DOE OSTI2020
LiEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Eu atoms to form LiEu12 cuboctahedra that share corners with four equivalent LiEu12 cuboctahedra, corners with eight equivalent EuLi4Eu8 cuboctahedra, edges with eight equivalent LiEu12 cuboctahedra, edges with sixteen equivalent EuLi4Eu8 cuboctahedra, faces with four equivalent LiEu12 cuboctahedra, and faces with fourteen EuLi4Eu8 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.87 Å) Li–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Li and eight Eu atoms to form EuLi4Eu8 cuboctahedra that share corners with twelve equivalent EuLi4Eu8 cuboctahedra, edges with eight equivalent LiEu12 cuboctahedra, edges with sixteen EuLi4Eu8 cuboctahedra, faces with four equivalent LiEu12 cuboctahedra, and faces with fourteen EuLi4Eu8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.87 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Li and eight equivalent Eu atoms to form distorted EuLi4Eu8 cuboctahedra that share corners with four equivalent EuLi4Eu8 cuboctahedra, corners with eight equivalent LiEu12 cuboctahedra, edges with twenty-four EuLi4Eu8 cuboctahedra, faces with six equivalent LiEu12 cuboctahedra, and faces with twelve EuLi4Eu8 cuboctahedra.