Materials Data on Ni3S2 by Materials Project

Abstract

Ni3S2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of edge, face, and corner-sharing NiS5 square pyramids. There are one shorter (2.24 Å) and four longer (2.39 Å) Ni–S bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.30–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Ni+1.33+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.