CoNb3S6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Nb(2)S6 pentagonal pyramids. S(1) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Co(1) atom.
CoNb3S6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. There are three shorter (2.48 Å) and three longer (2.50 Å) Nb(1)-S(1) bond lengths. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Nb(2)-S(1) bond lengths are 2.49 Å. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Nb(2)S6 pentagonal pyramids. All Co(1)-S(1) bond lengths are 2.41 Å. S(1) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one Co(1) atom.