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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li8TiS6 by Materials Project

Li8TiS6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one TiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.67 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent TiS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.31 Å) Ti–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.

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 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↗