Materials Data on Ni3S by Materials Project

Abstract

Ni3S is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent S atoms to form distorted NiNi8S4 cuboctahedra that share corners with four equivalent SNi12 cuboctahedra, corners with fourteen equivalent NiNi8S4 cuboctahedra, edges with six equivalent SNi12 cuboctahedra, edges with twelve equivalent NiNi8S4 cuboctahedra, faces with four equivalent SNi12 cuboctahedra, and faces with sixteen equivalent NiNi8S4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. There are two shorter (2.49 Å) and two longer (2.54 Å) Ni–S bond lengths. S is bonded to twelve equivalent Ni atoms to form SNi12 cuboctahedra that share corners with six equivalent SNi12 cuboctahedra, corners with twelve equivalent NiNi8S4 cuboctahedra, edges with eighteen equivalent NiNi8S4 cuboctahedra, faces with eight equivalent SNi12 cuboctahedra, and faces with twelve equivalent NiNi8S4 cuboctahedra.