Materials Data on Cr4FeCoS8 by Materials Project

Cr4FeCoS8 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 FeS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.40 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Fe–S bond lengths are 2.24 Å. 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 56°. All Co–S bond lengths are 2.20 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 to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids.