Materials Data on Li2(TaS2)3 by Materials Project

Abstract

Li2(TaS2)3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent LiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta–S bond lengths are 2.49 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. S2- is bonded to two Li1+ and three Ta+3.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SLi2Ta3 trigonal bipyramids.