Materials Data on Cr4CoCuS8 by Materials Project

Cr4CoCuS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.41 Å) Cr–S bond lengths. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.22 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.