Materials Data on Co5CuS8 by Materials Project

Abstract

Co5CuS8 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 CuS4 tetrahedra, and edges with six equivalent CoS6 octahedra. There are three shorter (2.23 Å) and three longer (2.28 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 2.15 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Co+2.80+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SCo3Cu trigonal pyramids. In the second S2- site, S2- is bonded to four Co+2.80+ atoms to form distorted SCo4 trigonal pyramids that share corners with twelve SCo3Cu trigonal pyramids and edges with three equivalent SCo4 trigonal pyramids.