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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li6SbS2 by Materials Project

Li6SbS2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Sb2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.83 Å. Both Li–S bond lengths are 2.48 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Sb2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.83 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.47 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. Sb2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6SbS2 by Materials Project

Li6SbS2 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 one Sb2- and three S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.01 Å. There are one shorter (2.47 Å) and two longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.85 Å. There are a spread of Li–S bond distances ranging from 2.39–2.68 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two equivalent Sb2- and one S2- atom. Both Li–Sb bond lengths are 2.66 Å. The Li–S bond length is 2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb2- and two equivalent S2- atoms. There are one shorter (2.80 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.43 Å) and one longer (2.52 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.87 Å. There are one shorter (2.40 Å) and two longer (2.56 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Sb2- and three S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.88 Å. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. Sb2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6SbS2 by Materials Project

Li6SbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three equivalent Sb2- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.97–3.19 Å. The Li–S bond length is 2.39 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb2- and two equivalent S2- atoms. The Li–Sb bond length is 2.88 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.32–2.40 Å. Sb2- is bonded in a 12-coordinate geometry to eight Li1+ atoms. S2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°.

36 MATERIALS SCIENCE↗