Materials Data on LiNbS2 by Materials Project

Abstract

LiNbS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Li–S bond lengths are 2.56 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Nb–S bond lengths are 2.51 Å. S2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi3Nb3 pentagonal pyramids.