Materials Data on Co(NiS2)2 by Materials Project

Abstract

CoNi2S4 crystallizes in the orthorhombic Fdd2 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 four equivalent NiS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–S bond distances ranging from 2.19–2.45 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with two equivalent NiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ni–S bond distances ranging from 2.24–2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Co4+ and three equivalent Ni2+ atoms.