Materials Data on LiYS2 by Materials Project

Abstract

LiYS2 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 YS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–S bond lengths are 2.74 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–S bond lengths are 2.74 Å. S2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.