Materials Data on NiS2 by Materials Project

Abstract

NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with three equivalent SNi3S tetrahedra, and edges with four equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–S bond distances ranging from 2.35–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°.