Materials Data on Ni3S4 by Materials Project

Abstract

Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.28 Å. S2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids.