Materials Data on LiVS2 by Materials Project

Abstract

LiVS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–S bond lengths are 2.59 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent VS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All V–S bond lengths are 2.44 Å. S2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SLi3V3 pentagonal pyramids.