Materials Data on Li6PS5I by Materials Project
Li6PS5I is Hausmannite-derived structured and 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 to three S2- and one I1- atom to form distorted LiS3I trigonal pyramids that share corners with two equivalent PS4 tetrahedra, corners with seven LiS3I tetrahedra, and an edgeedge with one LiS3I tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.47 Å. The Li–I bond length is 3.29 Å. In the second Li1+ site, Li1+ is bonded to three S2- and one I1- atom to form LiS3I tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with five LiS3I tetrahedra, a cornercorner with one LiS3I trigonal pyramid, and an edgeedge with one LiS3I trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.38–2.52 Å. The Li–I bond length is 2.89 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 PS4 tetrahedra, corners with five LiS3I tetrahedra, and corners with three equivalent LiS3I trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.39–2.52 Å. The Li–I bond length is 2.92 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 PS4 tetrahedra, corners with six LiS3I tetrahedra, and corners with three equivalent LiS3I trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.40–2.56 Å. The Li–I bond length is 2.96 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- and one I1- atom. There are a spread of Li–S bond distances ranging from 2.35–2.46 Å. The Li–I bond length is 3.32 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one I1- atom. There are a spread of Li–S bond distances ranging from 2.34–2.48 Å. The Li–I bond length is 3.39 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six LiS3I tetrahedra and corners with two equivalent LiS3I trigonal pyramids. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3P tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. In the second S2- site, S2- is bonded to six Li1+ atoms to form corner-sharing SLi6 octahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3P tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3P tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six SLi3P tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. I1- is bonded in a 6-coordinate geometry to six Li1+ atoms.