Materials Data on Ni3S2 by Materials Project

Abstract

Ni3S2 crystallizes in the monoclinic C2 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 four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing NiS4 tetrahedra. There are a spread of Ni–S bond distances ranging from 2.20–2.52 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NiS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.25 Å) Ni–S bond lengths. S2- is bonded in a 6-coordinate geometry to six Ni+1.33+ atoms.