Materials Data on Li3TiS3 by Materials Project

Abstract

Li3TiS3 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 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–3.11 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.59 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four LiS4 trigonal pyramids, edges with two LiS4 trigonal pyramids, and faces with two equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.53 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four LiS4 trigonal pyramids, edges with two LiS4 trigonal pyramids, and faces with two equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.53 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Li1+ and two Ti3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms.