Materials Data on Ni3S by Materials Project

Abstract

Ni3S is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent S atoms to form distorted NiNi8S4 cuboctahedra that share corners with twelve equivalent NiNi8S4 cuboctahedra, edges with eight equivalent NiNi8S4 cuboctahedra, edges with eight equivalent SNi12 cuboctahedra, faces with four equivalent SNi12 cuboctahedra, and faces with ten equivalent NiNi8S4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–S bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to eight equivalent Ni and four equivalent S atoms. All Ni–S bond lengths are 2.47 Å. S is bonded to twelve Ni atoms to form SNi12 cuboctahedra that share corners with four equivalent SNi12 cuboctahedra, edges with eight equivalent SNi12 cuboctahedra, edges with sixteen equivalent NiNi8S4 cuboctahedra, faces with four equivalent SNi12 cuboctahedra, and faces with eight equivalent NiNi8S4 cuboctahedra.