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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li7(SbS)2 by Materials Project

Li7(SbS)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.97 Å) Li–Sb bond lengths. There are one shorter (2.42 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (2.99 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.41 Å. In the sixth Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.53 Å) Li–S bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.79 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids. In the second S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(SbS)2 by Materials Project

Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb+1.50- and one S2- atom. There are two shorter (2.91 Å) and one longer (3.15 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb+1.50- and two S2- atoms. The Li–Sb bond length is 2.82 Å. There are one shorter (2.36 Å) and one longer (2.45 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted corner and edge-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.02 Å. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted corner and edge-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.02 Å. There are a spread of Li–S bond distances ranging from 2.46–2.48 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb+1.50- and two equivalent S2- atoms. The Li–Sb bond length is 2.78 Å. There are one shorter (2.33 Å) and one longer (2.43 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent Sb+1.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.89–3.21 Å. The Li–S bond length is 2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.84 Å) and one longer (2.92 Å) Li–Sb bond lengths. There are one shorter (2.37 Å) and one longer (2.42 Å) Li–S bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to four Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.92 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form distorted edge-sharing SLi7 pentagonal bipyramids. 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 Li7(SbS)2 by Materials Project

Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two equivalent S2- atoms to form distorted LiSb2S2 tetrahedra that share corners with four LiSbS3 tetrahedra and edges with two LiSb2S2 tetrahedra. There are one shorter (2.95 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.51 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.83 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Sb+1.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.79–3.33 Å. The Li–S bond length is 2.41 Å. In the fifth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.82 Å. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two equivalent S2- atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.40 Å) and one longer (2.44 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with five LiSb2S2 tetrahedra and edges with three LiSbS3 tetrahedra. The Li–Sb bond length is 2.95 Å. There are a spread of Li–S bond distances ranging from 2.43–2.45 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to six Li1+ and two Sb+1.50- atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Sb–Sb bond lengths. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded to seven Li1+ atoms to form edge-sharing SLi7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗