Materials Data on Co5NiS8 by Materials Project

Abstract

Co5NiS8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six equivalent CoS6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Co–S bond lengths. In the second Co+2.80+ site, Co+2.80+ is bonded to four equivalent S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Co+2.80+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SCo3Ni trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.80+ atoms.