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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li8TiS6 by Materials Project

Li8TiS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one TiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Li–S bond distances ranging from 2.36–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent TiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.60 Å) and three longer (2.85 Å) Li–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiS4 by Materials Project

Li4TiS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.61–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent TiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one TiS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent TiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5S12 by Materials Project

Li4Ti5S12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three TiS6 octahedra, corners with two TiS4 tetrahedra, edges with four LiS6 octahedra, and edges with four TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–S bond distances ranging from 2.52–2.75 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three TiS6 octahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–S bond distances ranging from 2.53–2.73 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two TiS6 octahedra, corners with four TiS4 tetrahedra, edges with three LiS6 octahedra, and edges with three equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–S bond distances ranging from 2.51–2.79 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two LiS6 octahedra, corners with six TiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with three TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–S bond distances ranging from 2.54–2.79 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two TiS6 octahedra, corners with six LiS6 octahedra, and corners with two equivalent TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ti–S bond distances ranging from 2.23–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two TiS6 octahedra, corners with six LiS6 octahedra, and corners with two equivalent TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ti–S bond distances ranging from 2.24–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two LiS6 octahedra, corners with two TiS4 tetrahedra, edges with three TiS6 octahedra, and edges with five LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–S bond distances ranging from 2.34–2.56 Å. In the fourth Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three LiS6 octahedra, a cornercorner with one TiS4 tetrahedra, edges with four TiS6 octahedra, and edges with five LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ti–S bond distances ranging from 2.27–2.60 Å. In the fifth Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three LiS6 octahedra, a cornercorner with one TiS4 tetrahedra, edges with three TiS6 octahedra, and edges with six LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ti–S bond distances ranging from 2.33–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two Ti4+ atoms to form distorted SLi2Ti2 trigonal pyramids that share corners with four SLi2Ti3 square pyramids and edges with three SLi3Ti2 square pyramids. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form SLi2Ti3 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 tetrahedra, corners with two equivalent SLi2Ti2 trigonal pyramids, and edges with five SLi2Ti3 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ti4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Li1+ and two Ti4+ atoms to form distorted SLi2Ti2 tetrahedra that share corners with two SLi2Ti3 square pyramids and an edgeedge with one SLi2Ti2 tetrahedra. In the fifth S2- site, S2- is bonded to two Li1+ and three Ti4+ atoms to form SLi2Ti3 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 tetrahedra, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the sixth S2- site, S2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth S2- site, S2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form SLi3Ti2 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 trigonal pyramid, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the ninth S2- site, S2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eleventh S2- site, S2- is bonded to three Li1+ and two Ti4+ atoms to form SLi3Ti2 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 trigonal pyramid, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiS4 by Materials Project

Li4TiS4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.17 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.51 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to six Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(TiS2)2 by Materials Project

LiTi2S4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Li–S bond distances ranging from 2.58–2.69 Å. Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–S bond distances ranging from 2.39–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLi2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗