CoMo2S4 crystallizes in the monoclinic C2/m space group. Mo(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted MoS6 octahedra that share corners with six equivalent Co(1)S6 octahedra, edges with six equivalent Mo(1)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with twelve equivalent Mo(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, and faces with two equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Mo(1) and two equivalent Co(1) atoms. In the second S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Co(1) atom.
CoMo2S4 crystallizes in the monoclinic C2/m space group. Mo(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted MoS6 octahedra that share corners with six equivalent Co(1)S6 octahedra, edges with six equivalent Mo(1)S6 octahedra, and  a faceface with one Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. There is one shorter (2.37 Å) and two longer (2.39 Å) Mo(1)-S(1) bond lengths. There are two shorter (2.55 Å) and one longer (2.60 Å) Mo(1)-S(2) bond length. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with twelve equivalent Mo(1)S6 octahedra, edges with two equivalent Co(1)S6 octahedra, and faces with two equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. Both Co(1)-S(1) bond lengths are 2.31 Å. All Co(1)-S(2) bond lengths are 2.34 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Mo(1) and two equivalent Co(1) atoms. In the second S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Co(1) atom.