LiLu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to twelve equivalent Lu(1) atoms to form LiLu12 cuboctahedra that share corners with six equivalent Li(1)Lu12 cuboctahedra, corners with twelve equivalent Lu(1)Li4Lu8 cuboctahedra, edges with eighteen equivalent Lu(1)Li4Lu8 cuboctahedra, faces with eight equivalent Li(1)Lu12 cuboctahedra, and faces with twelve equivalent Lu(1)Li4Lu8 cuboctahedra. Lu(1) is bonded to four equivalent Li(1) and eight equivalent Lu(1) atoms to form distorted LuLi4Lu8 cuboctahedra that share corners with four equivalent Li(1)Lu12 cuboctahedra, corners with fourteen equivalent Lu(1)Li4Lu8 cuboctahedra, edges with six equivalent Li(1)Lu12 cuboctahedra, edges with twelve equivalent Lu(1)Li4Lu8 cuboctahedra, faces with four equivalent Li(1)Lu12 cuboctahedra, and faces with sixteen equivalent Lu(1)Li4Lu8 cuboctahedra.
LiLu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to twelve equivalent Lu(1) atoms to form LiLu12 cuboctahedra that share corners with six equivalent Li(1)Lu12 cuboctahedra, corners with twelve equivalent Lu(1)Li4Lu8 cuboctahedra, edges with eighteen equivalent Lu(1)Li4Lu8 cuboctahedra, faces with eight equivalent Li(1)Lu12 cuboctahedra, and faces with twelve equivalent Lu(1)Li4Lu8 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.42 Å) Li(1)-Lu(1) bond lengths. Lu(1) is bonded to four equivalent Li(1) and eight equivalent Lu(1) atoms to form distorted LuLi4Lu8 cuboctahedra that share corners with four equivalent Li(1)Lu12 cuboctahedra, corners with fourteen equivalent Lu(1)Li4Lu8 cuboctahedra, edges with six equivalent Li(1)Lu12 cuboctahedra, edges with twelve equivalent Lu(1)Li4Lu8 cuboctahedra, faces with four equivalent Li(1)Lu12 cuboctahedra, and faces with sixteen equivalent Lu(1)Li4Lu8 cuboctahedra. There are a spread of Lu(1)-Lu(1) bond distances ranging from 3.36-3.44 Å.