Materials Data on Li(TiS2)2 by Materials Project

Abstract

LiTi2S4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Li–S bond distances ranging from 2.58–2.69 Å. Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–S bond distances ranging from 2.39–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLi2Ti3 trigonal bipyramids.