CaHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent Ho(2) and eight equivalent Ho(1) atoms to form CaHo12 cuboctahedra that share corners with four equivalent Ca(1)Ho12 cuboctahedra, corners with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, edges with eight equivalent Ca(1)Ho12 cuboctahedra, edges with sixteen equivalent Ho(1)Ca4Ho8 cuboctahedra, faces with four equivalent Ca(1)Ho12 cuboctahedra, faces with six equivalent Ho(2)Ca4Ho8 cuboctahedra, and faces with eight equivalent Ho(1)Ca4Ho8 cuboctahedra. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to four equivalent Ca(1), four equivalent Ho(1), and four equivalent Ho(2) atoms to form HoCa4Ho8 cuboctahedra that share corners with twelve equivalent Ho(1)Ca4Ho8 cuboctahedra, edges with eight equivalent Ca(1)Ho12 cuboctahedra, edges with eight equivalent Ho(1)Ca4Ho8 cuboctahedra, edges with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, faces with four equivalent Ca(1)Ho12 cuboctahedra, faces with four equivalent Ho(2)Ca4Ho8 cuboctahedra, and faces with ten equivalent Ho(1)Ca4Ho8 cuboctahedra. In the second Ho site, Ho(2) is bonded to four equivalent Ca(1) and eight equivalent Ho(1) atoms to form HoCa4Ho8 cuboctahedra that share corners with four equivalent Ho(2)Ca4Ho8 cuboctahedra, corners with eight equivalent Ca(1)Ho12 cuboctahedra, edges with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, edges with sixteen equivalent Ho(1)Ca4Ho8 cuboctahedra, faces with four equivalent Ho(2)Ca4Ho8 cuboctahedra, faces with six equivalent Ca(1)Ho12 cuboctahedra, and faces with eight equivalent Ho(1)Ca4Ho8 cuboctahedra.
CaHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent Ho(2) and eight equivalent Ho(1) atoms to form CaHo12 cuboctahedra that share corners with four equivalent Ca(1)Ho12 cuboctahedra, corners with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, edges with eight equivalent Ca(1)Ho12 cuboctahedra, edges with sixteen equivalent Ho(1)Ca4Ho8 cuboctahedra, faces with four equivalent Ca(1)Ho12 cuboctahedra, faces with six equivalent Ho(2)Ca4Ho8 cuboctahedra, and faces with eight equivalent Ho(1)Ca4Ho8 cuboctahedra. All Ca(1)-Ho(2) bond lengths are 3.60 Å. All Ca(1)-Ho(1) bond lengths are 3.59 Å. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to four equivalent Ca(1), four equivalent Ho(1), and four equivalent Ho(2) atoms to form HoCa4Ho8 cuboctahedra that share corners with twelve equivalent Ho(1)Ca4Ho8 cuboctahedra, edges with eight equivalent Ca(1)Ho12 cuboctahedra, edges with eight equivalent Ho(1)Ca4Ho8 cuboctahedra, edges with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, faces with four equivalent Ca(1)Ho12 cuboctahedra, faces with four equivalent Ho(2)Ca4Ho8 cuboctahedra, and faces with ten equivalent Ho(1)Ca4Ho8 cuboctahedra. All Ho(1)-Ho(1) bond lengths are 3.60 Å. All Ho(1)-Ho(2) bond lengths are 3.59 Å. In the second Ho site, Ho(2) is bonded to four equivalent Ca(1) and eight equivalent Ho(1) atoms to form HoCa4Ho8 cuboctahedra that share corners with four equivalent Ho(2)Ca4Ho8 cuboctahedra, corners with eight equivalent Ca(1)Ho12 cuboctahedra, edges with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, edges with sixteen equivalent Ho(1)Ca4Ho8 cuboctahedra, faces with four equivalent Ho(2)Ca4Ho8 cuboctahedra, faces with six equivalent Ca(1)Ho12 cuboctahedra, and faces with eight equivalent Ho(1)Ca4Ho8 cuboctahedra.