Co3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Co(1), four equivalent Co(2), and two equivalent N(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Mo(1) and six equivalent Co(2) atoms to form CoCo6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Co(1)Co6Mo6 cuboctahedra. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Co(1), and three equivalent Co(2) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra and edges with six equivalent Co(1)Co6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.
Co3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Co(1), four equivalent Co(2), and two equivalent N(1) atoms. Both Mo(1)-Co(1) bond lengths are 2.73 Å. There are two shorter (2.67 Å) and two longer (2.71 Å) Mo(1)-Co(2) bond lengths. Both Mo(1)-N(1) bond lengths are 2.13 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Mo(1) and six equivalent Co(2) atoms to form CoCo6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Co(1)Co6Mo6 cuboctahedra. All Co(1)-Co(2) bond lengths are 2.37 Å. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Co(1), and three equivalent Co(2) atoms. All Co(2)-Co(2) bond lengths are 2.51 Å. N(1) is bonded to six equivalent Mo(1) atoms to form NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra and edges with six equivalent Co(1)Co6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.