Materials Data on Nb3S4 by Materials Project
Nb3S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. All Nb–S bond lengths are 2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms.