Materials Data on Nb2NiS4 by Materials Project

Nb2NiS4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2NiS4 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 (2.36 Å) and three longer (2.41 Å) Nb–S bond lengths. Ni1+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb+3.50+ and three equivalent Ni1+ atoms to form a mixture of distorted corner and edge-sharing SNbNi3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.