Materials Data on Li2TeS3 by Materials Project
Li2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent TeS6 octahedra, corners with four LiS6 octahedra, edges with five equivalent TeS6 octahedra, and edges with seven LiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–S bond distances ranging from 2.53–3.15 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with five equivalent TeS6 octahedra, and edges with seven LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–S bond distances ranging from 2.67–2.82 Å. Te4+ is bonded to six S2- atoms to form distorted TeS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent TeS6 octahedra, edges with two equivalent TeS6 octahedra, and edges with ten LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Te–S bond distances ranging from 2.38–3.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three equivalent Te4+ atoms. In the second S2- site, S2- is bonded to five Li1+ and one Te4+ atom to form a mixture of edge and corner-sharing SLi5Te octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the third S2- site, S2- is bonded to four Li1+ and two equivalent Te4+ atoms to form a mixture of distorted edge and corner-sharing SLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 4–15°.