Materials Data on Li(TiS2)3 by Materials Project
LiTi2S4TiS2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LiTi2S4 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiTi2S4 sheet, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.56 Å. Ti+3.67+ 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 octahedral tilt angles are 46°. There are three shorter (2.41 Å) and three longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. In the TiS2 sheet, Ti+3.67+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.