Materials Data on Li6AsS5I by Materials Project

Li6AsS5I crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–2.44 Å. In the third Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra and corners with six LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. The Li–I bond length is 2.94 Å. In the fourth Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra and corners with six LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.54 Å. The Li–I bond length is 2.91 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra and corners with six LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.54 Å. The Li–I bond length is 2.90 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with six LiS3I tetrahedra. There are a spread of As–S bond distances ranging from 2.18–2.20 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one As5+ atom to form SLi3As tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3As tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. In the second S2- site, S2- is bonded to six Li1+ atoms to form distorted corner-sharing SLi6 octahedra. In the third S2- site, S2- is bonded to three Li1+ and one As5+ atom to form SLi3As tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3As tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. In the fourth S2- site, S2- is bonded to three Li1+ and one As5+ atom to form SLi3As tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3As tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. In the fifth S2- site, S2- is bonded to three Li1+ and one As5+ atom to form SLi3As tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3As tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. I1- is bonded in a 3-coordinate geometry to three Li1+ atoms.