Materials Data on LiTaSe2 by Materials Project

Abstract

LiTaSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TaSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TaSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Li–Se bond lengths are 2.69 Å. Ta3+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent TaSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta–Se bond lengths are 2.65 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Ta3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ta3 pentagonal pyramids.