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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3SbS3 by Materials Project

Li3SbS3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are two shorter (2.48 Å) and two longer (2.49 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S2- atoms to form distorted SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.57 Å) and three longer (3.11 Å) Sb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS3 by Materials Project

Li3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.41 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 2.53 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.53 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. S2- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS3 by Materials Project

Li3SbS3 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 a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.69 Å. In the second 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 2.37–3.10 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are three shorter (2.42 Å) and one longer (3.18 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.44 Å. In the fifth 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 2.40–2.43 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.34–2.41 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form distorted SLi3Sb trigonal pyramids that share a cornercorner with one SLi3Sb tetrahedra and corners with three equivalent SLi4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb trigonal bipyramids that share a cornercorner with one SLi3Sb tetrahedra, corners with three equivalent SLi3Sb trigonal pyramids, and an edgeedge with one SLi4Sb trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form SLi3Sb tetrahedra that share a cornercorner with one SLi4Sb trigonal bipyramid and a cornercorner with one SLi3Sb trigonal pyramid. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS3 by Materials Project

Li3SbS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.52–2.80 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.60 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with two equivalent SLi5Sb pentagonal pyramids, corners with four equivalent SLi4Sb square pyramids, corners with two equivalent SLi4Sb trigonal bipyramids, edges with three equivalent SLi5Sb pentagonal pyramids, and an edgeedge with one SLi4Sb square pyramid. In the second S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form distorted SLi5Sb pentagonal pyramids that share corners with four equivalent SLi5Sb pentagonal pyramids, corners with three equivalent SLi4Sb square pyramids, corners with two equivalent SLi4Sb trigonal bipyramids, edges with two equivalent SLi4Sb square pyramids, and edges with three equivalent SLi4Sb trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb square pyramids that share corners with three equivalent SLi5Sb pentagonal pyramids, corners with two equivalent SLi4Sb square pyramids, corners with four equivalent SLi4Sb trigonal bipyramids, edges with two equivalent SLi5Sb pentagonal pyramids, and an edgeedge with one SLi4Sb trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS3 by Materials Project

Li3SbS3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.58 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. S2- is bonded to four equivalent Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi4Sb trigonal bipyramids.

36 MATERIALS SCIENCE↗