Materials Data on Co3Ni3S8 by Materials Project

Abstract

Co3Ni3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent CoS6 octahedra and corners with nine equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.12 Å) and three longer (2.13 Å) Co–S bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Co–S bond lengths are 2.26 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Co+3.33+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Co+3.33+ and two equivalent Ni2+ atoms.