DOI: 10.17188/1655936
title: Materials Data on Li6AsS5I by Materials Project

description: Li6AsS5I is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three S2- and one I1- atom. There are a spread of Li–S bond distances ranging from 2.39–2.48 Å. The Li–I bond length is 3.18 Å. In the second Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form distorted LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with seven LiS3I tetrahedra, and edges with two LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.48 Å. The Li–I bond length is 3.04 Å. In the third Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form distorted LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra and corners with eleven LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. The Li–I bond length is 3.15 Å. In the fourth Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form distorted LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with ten LiS3I tetrahedra, and an edgeedge with one LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.49 Å. The Li–I bond length is 3.07 Å. In the fifth Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form distorted LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with seven LiS3I tetrahedra, and edges with two LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.47 Å. The Li–I bond length is 3.08 Å. In the sixth Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form distorted LiS3I tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with nine LiS3I tetrahedra, and an edgeedge with one LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. The Li–I bond length is 3.06 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with ten LiS3I tetrahedra. There are one shorter (2.18 Å) and three longer (2.19 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ atoms to form corner-sharing SLi6 octahedra. In the second 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 52–56°. 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 55–59°. 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 58–60°. 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 56–58°. I1- is bonded in a 6-coordinate geometry to six Li1+ atoms.