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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li(TiS2)3 by Materials Project

LiTi2S4TiS2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LiTi2S4 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiTi2S4 sheet, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.56 Å. Ti+3.67+ 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 octahedral tilt angles are 46°. There are three shorter (2.41 Å) and three longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. In the TiS2 sheet, Ti+3.67+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiS2 by Materials Project

LiTiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–S bond lengths are 2.58 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–S bond lengths are 2.48 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing SLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3TiS3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti2S5 by Materials Project

Li2Ti2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent LiS5 trigonal bipyramids, corners with six equivalent TiS5 trigonal bipyramids, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent TiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.51–2.74 Å. Ti4+ is bonded to five S2- atoms to form TiS5 trigonal bipyramids that share a cornercorner with one TiS5 trigonal bipyramid, corners with six equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 trigonal bipyramids, and edges with two equivalent TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.24–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
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 LiTiS2 by Materials Project

LiTiS2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.54 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.49 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing SLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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 Li8TiS6 by Materials Project

Li8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.06 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.04 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with four LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.63 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with eight LiS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.23–2.27 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SLi4Ti trigonal bipyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing SLi4Ti trigonal bipyramids.

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 LiTiS2 by Materials Project

LiTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.58 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.47 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids.

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↗