Materials Data on LiSbS2 by Materials Project

LiSbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–S bond distances ranging from 2.74–2.82 Å. Sb3+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Sb–S bond distances ranging from 2.51–3.08 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°.