Mo4Co2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. In the second Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to four equivalent Co(1) and two equivalent N(1) atoms. Co(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Co(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 40°.
Mo4Co2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to six equivalent Co(1) atoms. All Mo(2)-Co(1) bond lengths are 2.41 Å. In the second Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to four equivalent Co(1) and two equivalent N(1) atoms. There are two shorter (2.69 Å) and two longer (2.87 Å) Mo(1)-Co(1) bond lengths. Both Mo(1)-N(1) bond lengths are 2.11 Å. Co(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Co(1) atoms. All Co(1)-Co(1) bond lengths are 2.57 Å. N(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 40°.