ScHf5 crystallizes in the hexagonal P-62m space group. Sc(1) is bonded to six equivalent Hf(1) and six equivalent Hf(2) atoms to form ScHf12 cuboctahedra that share corners with eighteen equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with six equivalent Sc(1)Hf12 cuboctahedra, edges with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with two equivalent Sc(1)Hf12 cuboctahedra, faces with six equivalent Hf(2)Hf9Sc3 cuboctahedra, and faces with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Sc(1), four equivalent Hf(2), and six equivalent Hf(1) atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with four equivalent Sc(1)Hf12 cuboctahedra, edges with six equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with eight equivalent Hf(2)Hf9Sc3 cuboctahedra, faces with four equivalent Sc(1)Hf12 cuboctahedra, faces with eight equivalent Hf(1)Hf10Sc2 cuboctahedra, and faces with eight equivalent Hf(2)Hf9Sc3 cuboctahedra. In the second Hf site, Hf(2) is bonded to three equivalent Sc(1), three equivalent Hf(2), and six equivalent Hf(1) atoms to form HfHf9Sc3 cuboctahedra that share corners with nine equivalent Sc(1)Hf12 cuboctahedra, corners with nine equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with six equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with three equivalent Sc(1)Hf12 cuboctahedra, faces with five equivalent Hf(2)Hf9Sc3 cuboctahedra, and faces with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra.
ScHf5 crystallizes in the hexagonal P-62m space group. Sc(1) is bonded to six equivalent Hf(1) and six equivalent Hf(2) atoms to form ScHf12 cuboctahedra that share corners with eighteen equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with six equivalent Sc(1)Hf12 cuboctahedra, edges with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with two equivalent Sc(1)Hf12 cuboctahedra, faces with six equivalent Hf(2)Hf9Sc3 cuboctahedra, and faces with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra. All Sc(1)-Hf(1) bond lengths are 3.14 Å. All Sc(1)-Hf(2) bond lengths are 3.21 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Sc(1), four equivalent Hf(2), and six equivalent Hf(1) atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with four equivalent Sc(1)Hf12 cuboctahedra, edges with six equivalent Hf(1)Hf10Sc2 cuboctahedra, edges with eight equivalent Hf(2)Hf9Sc3 cuboctahedra, faces with four equivalent Sc(1)Hf12 cuboctahedra, faces with eight equivalent Hf(1)Hf10Sc2 cuboctahedra, and faces with eight equivalent Hf(2)Hf9Sc3 cuboctahedra. All Hf(1)-Hf(2) bond lengths are 3.11 Å. There are four shorter (3.18 Å) and two longer (3.27 Å) Hf(1)-Hf(1) bond lengths. In the second Hf site, Hf(2) is bonded to three equivalent Sc(1), three equivalent Hf(2), and six equivalent Hf(1) atoms to form HfHf9Sc3 cuboctahedra that share corners with nine equivalent Sc(1)Hf12 cuboctahedra, corners with nine equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with six equivalent Hf(2)Hf9Sc3 cuboctahedra, edges with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra, faces with three equivalent Sc(1)Hf12 cuboctahedra, faces with five equivalent Hf(2)Hf9Sc3 cuboctahedra, and faces with twelve equivalent Hf(1)Hf10Sc2 cuboctahedra. All Hf(2)-Hf(2) bond lengths are 3.21 Å.