DOI: 10.17188/1299591
title: Materials Data on Li6Ti2S6O by Materials Project

description: Li6Ti2S6O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS5 square pyramids, corners with four TiS3O tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three TiS3O tetrahedra, corners with six LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, an edgeedge with one TiS3O tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–3.15 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with four TiS3O tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- and one O2- atom. There are a spread of Li–S bond distances ranging from 2.44–2.99 Å. The Li–O bond length is 2.25 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with three TiS3O tetrahedra, corners with three LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, an edgeedge with one TiS3O tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.45–2.95 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three S2- and one O2- atom. There are a spread of Li–S bond distances ranging from 2.43–3.14 Å. The Li–O bond length is 2.02 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one LiS5 square pyramid, a cornercorner with one TiS3O tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five LiS4 trigonal pyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.24–2.28 Å. The Ti–O bond length is 1.90 Å. In the second Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share corners with two equivalent LiS5 square pyramids, a cornercorner with one TiS3O tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with three LiS4 trigonal pyramids, and an edgeedge with one LiS5 square pyramid. There are a spread of Ti–S bond distances ranging from 2.22–2.26 Å. The Ti–O bond length is 1.88 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted SLi4Ti trigonal bipyramids that share corners with two equivalent SLi4Ti square pyramids, a cornercorner with one OLi2Ti2 tetrahedra, and an edgeedge with one SLi4Ti square pyramid. In the fifth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted SLi4Ti square pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, corners with two equivalent SLi4Ti trigonal bipyramids, an edgeedge with one SLi4Ti square pyramid, and an edgeedge with one SLi4Ti trigonal bipyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. O2- is bonded to two Li1+ and two Ti4+ atoms to form OLi2Ti2 tetrahedra that share corners with two equivalent SLi4Ti square pyramids and a cornercorner with one SLi4Ti trigonal bipyramid.