Materials Data on Fe2CoSe4 by Materials Project

Abstract

Fe2CoSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–Se bond distances ranging from 2.36–2.59 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are two shorter (2.41 Å) and four longer (2.44 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Fe3+ and two equivalent Co2+ atoms.