Nb3S4 is Corundum-like structured and crystallizes in the hexagonal P6_3/m space group. Nb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two inequivalent S sites. In the first S site, S(2) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nb(1) atoms.
Nb3S4 is Corundum-like structured and crystallizes in the hexagonal P6_3/m space group. Nb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. Both Nb(1)-S(2) bond lengths are 2.61 Å. There are a spread of Nb(1)-S(1) bond distances ranging from 2.47-2.65 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nb(1) atoms.