Materials Data on CoNiS4 by Materials Project

Abstract

CoNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. All Co–S bond lengths are 2.31 Å. Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co4+, two equivalent Ni4+, and one S2- atom to form distorted SCoNi2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded to two equivalent Co4+, one Ni4+, and one S2- atom to form distorted SCo2NiS tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 76–79°. The S–S bond length is 2.15 Å.