Hf3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(4), and three equivalent Ge(1) atoms. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(4) atoms. In the third Hf site, Hf(3) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(3), and one Ge(1) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Mo(3), three equivalent Mo(4), and three equivalent Ge(1) atoms to form MoHf3Ge3Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(4)Hf5GeMo6 cuboctahedra, edges with six equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, faces with two equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with nine equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Hf5GeMo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to three equivalent Hf(2), three equivalent Hf(3), three equivalent Mo(3), and three equivalent Mo(4) atoms to form MoHf6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(4)Hf5GeMo6 cuboctahedra, edges with six equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with two equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, faces with nine equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Hf5GeMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to one Hf(1), one Hf(2), two equivalent Hf(3), one Mo(1), one Mo(2), four equivalent Mo(3), and two equivalent Ge(1) atoms to form MoHf4Ge2Mo6 cuboctahedra that share corners with two equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(2)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, corners with ten equivalent Mo(4)Hf5GeMo6 cuboctahedra, edges with two equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, edges with four equivalent Mo(4)Hf5GeMo6 cuboctahedra, faces with three equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(4)Hf5GeMo6 cuboctahedra, and faces with eight equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to one Hf(3), two equivalent Hf(1), two equivalent Hf(2), one Mo(1), one Mo(2), four equivalent Mo(4), and one Ge(1) atom to form MoHf5GeMo6 cuboctahedra that share corners with two equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(2)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(4)Hf5GeMo6 cuboctahedra, corners with ten equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, edges with two equivalent Mo(4)Hf5GeMo6 cuboctahedra, edges with four equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, faces with three equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, and faces with eight equivalent Mo(4)Hf5GeMo6 cuboctahedra. Ge(1) is bonded in a 16-coordinate geometry to one Hf(3), three equivalent Hf(1), three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(3) atoms.
Hf3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(4), and three equivalent Ge(1) atoms. All Hf(1)-Mo(1) bond lengths are 3.13 Å. All Hf(1)-Mo(3) bond lengths are 3.03 Å. All Hf(1)-Mo(4) bond lengths are 3.14 Å. All Hf(1)-Ge(1) bond lengths are 3.27 Å. In the second Hf site, Hf(2) is bonded in a 12-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(4) atoms. All Hf(2)-Mo(2) bond lengths are 3.14 Å. All Hf(2)-Mo(3) bond lengths are 3.10 Å. All Hf(2)-Mo(4) bond lengths are 3.14 Å. In the third Hf site, Hf(3) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(3), and one Ge(1) atom. All Hf(3)-Mo(2) bond lengths are 3.13 Å. All Hf(3)-Mo(4) bond lengths are 3.08 Å. All Hf(3)-Mo(3) bond lengths are 3.15 Å. The Hf(3)-Ge(1) bond length is 3.22 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Hf(1), three equivalent Mo(3), three equivalent Mo(4), and three equivalent Ge(1) atoms to form MoHf3Ge3Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(4)Hf5GeMo6 cuboctahedra, edges with six equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, faces with two equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with nine equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Hf5GeMo6 cuboctahedra. All Mo(1)-Mo(3) bond lengths are 2.67 Å. All Mo(1)-Mo(4) bond lengths are 2.65 Å. All Mo(1)-Ge(1) bond lengths are 3.15 Å. In the second Mo site, Mo(2) is bonded to three equivalent Hf(2), three equivalent Hf(3), three equivalent Mo(3), and three equivalent Mo(4) atoms to form MoHf6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(4)Hf5GeMo6 cuboctahedra, edges with six equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with two equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, faces with nine equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(4)Hf5GeMo6 cuboctahedra. All Mo(2)-Mo(3) bond lengths are 2.68 Å. All Mo(2)-Mo(4) bond lengths are 2.70 Å. In the third Mo site, Mo(3) is bonded to one Hf(1), one Hf(2), two equivalent Hf(3), one Mo(1), one Mo(2), four equivalent Mo(3), and two equivalent Ge(1) atoms to form MoHf4Ge2Mo6 cuboctahedra that share corners with two equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(2)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, corners with ten equivalent Mo(4)Hf5GeMo6 cuboctahedra, edges with two equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, edges with four equivalent Mo(4)Hf5GeMo6 cuboctahedra, faces with three equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(4)Hf5GeMo6 cuboctahedra, and faces with eight equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.75 Å) Mo(3)-Mo(3) bond lengths. Both Mo(3)-Ge(1) bond lengths are 3.10 Å. In the fourth Mo site, Mo(4) is bonded to one Hf(3), two equivalent Hf(1), two equivalent Hf(2), one Mo(1), one Mo(2), four equivalent Mo(4), and one Ge(1) atom to form MoHf5GeMo6 cuboctahedra that share corners with two equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(2)Hf6Mo6 cuboctahedra, corners with four equivalent Mo(4)Hf5GeMo6 cuboctahedra, corners with ten equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, edges with two equivalent Mo(4)Hf5GeMo6 cuboctahedra, edges with four equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, faces with three equivalent Mo(1)Hf3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(2)Hf6Mo6 cuboctahedra, faces with four equivalent Mo(3)Hf4Ge2Mo6 cuboctahedra, and faces with eight equivalent Mo(4)Hf5GeMo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.74 Å) Mo(4)-Mo(4) bond lengths. The Mo(4)-Ge(1) bond length is 3.09 Å. Ge(1) is bonded in a 16-coordinate geometry to one Hf(3), three equivalent Hf(1), three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(3) atoms.