Materials Data on Li(TiSe2)3 by Materials Project

Abstract

Li(TiSe2)2TiSe2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li(TiSe2)2 sheet oriented in the (0, 0, 1) direction and one TiSe2 sheet oriented in the (0, 0, 1) direction. In the Li(TiSe2)2 sheet, Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Se bond lengths are 2.69 Å. Ti+3.67+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one LiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.55 Å) and three longer (2.61 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ti3 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the TiSe2 sheet, Ti+3.67+ is bonded to six equivalent Se2- atoms to form edge-sharing TiSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.