MoCo2S4 crystallizes in the tetragonal I-4 space group. Mo(1) is bonded to four equivalent S(1) atoms to form MoS4 tetrahedra that share corners with four equivalent Co(1)S4 tetrahedra and corners with four equivalent Co(2)S4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with four equivalent Mo(1)S4 tetrahedra and corners with four equivalent Co(2)S4 tetrahedra. In the second Co site, Co(2) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with four equivalent Mo(1)S4 tetrahedra and corners with four equivalent Co(1)S4 tetrahedra. S(1) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Co(1), and one Co(2) atom.
MoCo2S4 crystallizes in the tetragonal I-4 space group. Mo(1) is bonded to four equivalent S(1) atoms to form MoS4 tetrahedra that share corners with four equivalent Co(1)S4 tetrahedra and corners with four equivalent Co(2)S4 tetrahedra. All Mo(1)-S(1) bond lengths are 2.27 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with four equivalent Mo(1)S4 tetrahedra and corners with four equivalent Co(2)S4 tetrahedra. All Co(1)-S(1) bond lengths are 2.16 Å. In the second Co site, Co(2) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with four equivalent Mo(1)S4 tetrahedra and corners with four equivalent Co(1)S4 tetrahedra. All Co(2)-S(1) bond lengths are 2.15 Å. S(1) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Co(1), and one Co(2) atom.