Materials Data on VCrSe2 by Materials Project

Abstract

VCrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V2+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent CrSe6 octahedra, edges with six equivalent VSe6 octahedra, and faces with two equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–Se bond lengths are 2.61 Å. Cr2+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with six equivalent CrSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Se bond lengths are 2.65 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent V2+ and three equivalent Cr2+ atoms.