Materials Data on Li(TaS2)2 by Materials Project

Abstract

Li(TaS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li(TaS2)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.56 Å. Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent LiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ta+3.50+ atoms to form a mixture of distorted corner and edge-sharing SLi3Ta3 pentagonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta+3.50+ atoms.