Zr9Mo4Co crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to two equivalent Mo(2) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(2), and one Co(1) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Zr(2) and six equivalent Mo(2) atoms to form face-sharing MoZr6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), two equivalent Mo(1), and two equivalent Mo(2) atoms. Co(1) is bonded in a 6-coordinate geometry to six equivalent Zr(2) atoms.
Zr9Mo4Co crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to two equivalent Mo(2) atoms. Both Zr(1)-Mo(2) bond lengths are 2.95 Å. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Mo(1), three equivalent Mo(2), and one Co(1) atom. The Zr(2)-Mo(1) bond length is 3.10 Å. There is one shorter (2.94 Å) and two longer (3.12 Å) Zr(2)-Mo(2) bond lengths. The Zr(2)-Co(1) bond length is 2.59 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Zr(2) and six equivalent Mo(2) atoms to form face-sharing MoZr6Mo6 cuboctahedra. All Mo(1)-Mo(2) bond lengths are 2.70 Å. In the second Mo site, Mo(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), two equivalent Mo(1), and two equivalent Mo(2) atoms. Both Mo(2)-Mo(2) bond lengths are 2.92 Å. Co(1) is bonded in a 6-coordinate geometry to six equivalent Zr(2) atoms.