Materials Data on V(CoSe2)2 by Materials Project

Abstract

V(CoSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V4+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.52 Å) and four longer (2.53 Å) V–Se bond lengths. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent CoSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.35–2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent V4+ and three equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one V4+ and three equivalent Co2+ atoms.