Materials Data on HoCuSe2 by Materials Project

Abstract

HoCuSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra, edges with six equivalent HoSe6 octahedra, and faces with two equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ho–Se bond lengths are 2.86 Å. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share corners with twelve equivalent HoSe6 octahedra, edges with six equivalent CuSe6 octahedra, and faces with two equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–Se bond lengths are 2.72 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Ho3+ and three equivalent Cu1+ atoms.