Materials Data on Ni3S2 by Materials Project

Abstract

Ni3S2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Ni–S bond lengths are 2.28 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four S2- atoms to form distorted corner-sharing NiS4 trigonal pyramids. There are one shorter (2.15 Å) and three longer (2.30 Å) Ni–S bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded in a distorted trigonal non-coplanar geometry to four S2- atoms. There are three shorter (2.16 Å) and one longer (2.65 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to seven Ni+1.33+ atoms. In the second S2- site, S2- is bonded to four Ni+1.33+ atoms to form corner-sharing SNi4 tetrahedra.