Co2S3 is beta indium sulfide structured and crystallizes in the tetragonal I4_1/amd space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Co site, Co(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S4 tetrahedra, edges with two equivalent Co(3)S6 octahedra, and edges with four equivalent Co(2)S6 octahedra. In the third Co site, Co(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S4 tetrahedra, edges with two equivalent Co(3)S6 octahedra, and edges with four equivalent Co(2)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one Co(2), and two equivalent Co(3) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(1) and three equivalent Co(2) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(2) atoms.
Co2S3 is beta indium sulfide structured and crystallizes in the tetragonal I4_1/amd space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. Both Co(1)-S(1) bond lengths are 2.14 Å. Both Co(1)-S(2) bond lengths are 2.10 Å. In the second Co site, Co(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S4 tetrahedra, edges with two equivalent Co(3)S6 octahedra, and edges with four equivalent Co(2)S6 octahedra. The Co(2)-S(1) bond length is 2.25 Å. Both Co(2)-S(3) bond lengths are 2.22 Å. There is one shorter (2.26 Å) and two longer (2.29 Å) Co(2)-S(2) bond lengths. In the third Co site, Co(3) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S4 tetrahedra, edges with two equivalent Co(3)S6 octahedra, and edges with four equivalent Co(2)S6 octahedra. Both Co(3)-S(3) bond lengths are 2.25 Å. All Co(3)-S(1) bond lengths are 2.26 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one Co(2), and two equivalent Co(3) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(1) and three equivalent Co(2) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(2) atoms.