Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(2) atoms. In the second Zr site, Zr(2) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(1), and one Ge(1) atom. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(2), and three equivalent Ge(1) atoms. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), one Mo(3), one Mo(4), four equivalent Mo(1), and two equivalent Ge(1) atoms to form MoZr4Ge2Mo6 cuboctahedra that share corners with two equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(4)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with ten equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with two equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, edges with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, faces with three equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, and faces with eight equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Mo(3), one Mo(4), four equivalent Mo(2), and one Ge(1) atom to form MoZr5GeMo6 cuboctahedra that share corners with two equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(4)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, corners with ten equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, edges with two equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, faces with three equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with eight equivalent Mo(2)Zr5GeMo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to three equivalent Zr(3), three equivalent Mo(1), three equivalent Mo(2), and three equivalent Ge(1) atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with six equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(2)Zr5GeMo6 cuboctahedra, corners with six equivalent Mo(4)Zr6Mo6 cuboctahedra, edges with six equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with nine equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Zr5GeMo6 cuboctahedra. In the fourth Mo site, Mo(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Mo(1), and three equivalent Mo(2) atoms to form MoZr6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with six equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with six equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with nine equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Zr5GeMo6 cuboctahedra. Ge(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(1) atoms.
Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1), three equivalent Mo(4), and six equivalent Mo(2) atoms. All Zr(1)-Mo(1) bond lengths are 3.15 Å. All Zr(1)-Mo(4) bond lengths are 3.14 Å. All Zr(1)-Mo(2) bond lengths are 3.16 Å. In the second Zr site, Zr(2) is bonded in a 13-coordinate geometry to three equivalent Mo(2), three equivalent Mo(4), six equivalent Mo(1), and one Ge(1) atom. All Zr(2)-Mo(2) bond lengths are 3.20 Å. All Zr(2)-Mo(4) bond lengths are 3.15 Å. All Zr(2)-Mo(1) bond lengths are 3.13 Å. The Zr(2)-Ge(1) bond length is 3.22 Å. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), six equivalent Mo(2), and three equivalent Ge(1) atoms. All Zr(3)-Mo(1) bond lengths are 3.07 Å. All Zr(3)-Mo(3) bond lengths are 3.13 Å. All Zr(3)-Mo(2) bond lengths are 3.14 Å. All Zr(3)-Ge(1) bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), one Mo(3), one Mo(4), four equivalent Mo(1), and two equivalent Ge(1) atoms to form MoZr4Ge2Mo6 cuboctahedra that share corners with two equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(4)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with ten equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with two equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, edges with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, faces with three equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, and faces with eight equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra. The Mo(1)-Mo(3) bond length is 2.66 Å. The Mo(1)-Mo(4) bond length is 2.70 Å. There are two shorter (2.67 Å) and two longer (2.69 Å) Mo(1)-Mo(1) bond lengths. Both Mo(1)-Ge(1) bond lengths are 3.12 Å. In the second Mo site, Mo(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Mo(3), one Mo(4), four equivalent Mo(2), and one Ge(1) atom to form MoZr5GeMo6 cuboctahedra that share corners with two equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with two equivalent Mo(4)Zr6Mo6 cuboctahedra, corners with four equivalent Mo(2)Zr5GeMo6 cuboctahedra, corners with ten equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, edges with two equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, faces with three equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with three equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with four equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with eight equivalent Mo(2)Zr5GeMo6 cuboctahedra. The Mo(2)-Mo(3) bond length is 2.63 Å. The Mo(2)-Mo(4) bond length is 2.68 Å. There are two shorter (2.67 Å) and two longer (2.69 Å) Mo(2)-Mo(2) bond lengths. The Mo(2)-Ge(1) bond length is 3.09 Å. In the third Mo site, Mo(3) is bonded to three equivalent Zr(3), three equivalent Mo(1), three equivalent Mo(2), and three equivalent Ge(1) atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with six equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(2)Zr5GeMo6 cuboctahedra, corners with six equivalent Mo(4)Zr6Mo6 cuboctahedra, edges with six equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, faces with nine equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Zr5GeMo6 cuboctahedra. All Mo(3)-Ge(1) bond lengths are 3.14 Å. In the fourth Mo site, Mo(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Mo(1), and three equivalent Mo(2) atoms to form MoZr6Mo6 cuboctahedra that share corners with six equivalent Mo(3)Zr3Ge3Mo6 cuboctahedra, corners with six equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, corners with six equivalent Mo(2)Zr5GeMo6 cuboctahedra, edges with six equivalent Mo(4)Zr6Mo6 cuboctahedra, faces with nine equivalent Mo(1)Zr4Ge2Mo6 cuboctahedra, and faces with nine equivalent Mo(2)Zr5GeMo6 cuboctahedra. Ge(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Mo(2), three equivalent Mo(3), and six equivalent Mo(1) atoms.