CoCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Co(1) is bonded to six equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Sn(1)S6 octahedra. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra and corners with nine equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Cu(1), and two equivalent Sn(1) atoms.
CoCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Co(1) is bonded to six equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Sn(1)S6 octahedra. All Co(1)-S(2) bond lengths are 2.39 Å. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Co(1)S6 octahedra and corners with nine equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. The Cu(1)-S(1) bond length is 2.31 Å. All Cu(1)-S(2) bond lengths are 2.35 Å. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SnS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Co(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Both Sn(1)-S(1) bond lengths are 2.60 Å. All Sn(1)-S(2) bond lengths are 2.59 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cu(1) and three equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Cu(1), and two equivalent Sn(1) atoms.