Materials Data on Cr4FeCu(SeS)4 by Materials Project

Abstract

Cr4FeCu(SeS)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.57 Å. All Cr–S bond lengths are 2.39 Å. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Fe–Se bond lengths are 2.36 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.36 Å. Se2- is bonded to three equivalent Cr3+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Fe tetrahedra. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.