HfMo2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), and six equivalent Mo(2) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and six equivalent Mo(3) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mo(2), and three equivalent Mo(3) atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Mo(1), and four equivalent Mo(2) atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(1), and four equivalent Mo(3) atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra.
HfMo2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), and six equivalent Mo(2) atoms. All Hf(1)-Mo(1) bond lengths are 3.13 Å. All Hf(1)-Mo(3) bond lengths are 3.09 Å. All Hf(1)-Mo(2) bond lengths are 3.14 Å. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and six equivalent Mo(3) atoms. All Hf(2)-Mo(1) bond lengths are 3.14 Å. All Hf(2)-Mo(2) bond lengths are 3.12 Å. All Hf(2)-Mo(3) bond lengths are 3.13 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Hf(2), three equivalent Mo(2), and three equivalent Mo(3) atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. All Mo(1)-Mo(2) bond lengths are 2.64 Å. All Mo(1)-Mo(3) bond lengths are 2.70 Å. In the second Mo site, Mo(2) is bonded to two equivalent Hf(2), four equivalent Hf(1), two equivalent Mo(1), and four equivalent Mo(2) atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. All Mo(2)-Mo(2) bond lengths are 2.67 Å. In the third Mo site, Mo(3) is bonded to two equivalent Hf(1), four equivalent Hf(2), two equivalent Mo(1), and four equivalent Mo(3) atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.73 Å) Mo(3)-Mo(3) bond lengths.