Materials Data on LiHoS2 by Materials Project

Abstract

LiHoS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent HoS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.73 Å. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–S bond lengths are 2.72 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SLi3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.