LiHo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to twelve equivalent Ho(1) atoms to form LiHo12 cuboctahedra that share corners with six equivalent Li(1)Ho12 cuboctahedra, corners with twelve equivalent Ho(1)Li4Ho8 cuboctahedra, edges with eighteen equivalent Ho(1)Li4Ho8 cuboctahedra, faces with eight equivalent Li(1)Ho12 cuboctahedra, and faces with twelve equivalent Ho(1)Li4Ho8 cuboctahedra. Ho(1) is bonded to four equivalent Li(1) and eight equivalent Ho(1) atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent Li(1)Ho12 cuboctahedra, corners with fourteen equivalent Ho(1)Li4Ho8 cuboctahedra, edges with six equivalent Li(1)Ho12 cuboctahedra, edges with twelve equivalent Ho(1)Li4Ho8 cuboctahedra, faces with four equivalent Li(1)Ho12 cuboctahedra, and faces with sixteen equivalent Ho(1)Li4Ho8 cuboctahedra.
LiHo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to twelve equivalent Ho(1) atoms to form LiHo12 cuboctahedra that share corners with six equivalent Li(1)Ho12 cuboctahedra, corners with twelve equivalent Ho(1)Li4Ho8 cuboctahedra, edges with eighteen equivalent Ho(1)Li4Ho8 cuboctahedra, faces with eight equivalent Li(1)Ho12 cuboctahedra, and faces with twelve equivalent Ho(1)Li4Ho8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.49 Å) Li(1)-Ho(1) bond lengths. Ho(1) is bonded to four equivalent Li(1) and eight equivalent Ho(1) atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent Li(1)Ho12 cuboctahedra, corners with fourteen equivalent Ho(1)Li4Ho8 cuboctahedra, edges with six equivalent Li(1)Ho12 cuboctahedra, edges with twelve equivalent Ho(1)Li4Ho8 cuboctahedra, faces with four equivalent Li(1)Ho12 cuboctahedra, and faces with sixteen equivalent Ho(1)Li4Ho8 cuboctahedra. There are a spread of Ho(1)-Ho(1) bond distances ranging from 3.42-3.53 Å.