Materials Data on Nb2CoS4 by Materials Project

CoNb2S4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CoNb2S4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Nb–S bond lengths. Co1+ is bonded to six equivalent S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nb+3.50+ and three equivalent Co1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.