Materials Data on LiHoSe2 by Materials Project
LiHoSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Se bond lengths are 2.84 Å. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Se bond lengths are 2.86 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.