Materials Data on LiTiS2 by Materials Project

Abstract

LiTiS2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-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 TiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.54 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.49 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing SLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.