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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 Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.83 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.55 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with eight LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Sb7S19 by Materials Project

Li8Sb7S19 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S+1.95- atoms to form distorted LiS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent SbS6 octahedra, an edgeedge with one SbS5 square pyramid, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.51–3.07 Å. In the second Li1+ site, Li1+ is bonded to five S+1.95- atoms to form LiS5 trigonal bipyramids that share a cornercorner with one SbS6 octahedra, a cornercorner with one SbS5 square pyramid, an edgeedge with one SbS6 octahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S+1.95- atoms. There are a spread of Li–S bond distances ranging from 2.53–2.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six S+1.95- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.15 Å. There are four inequivalent Sb+4.14+ sites. In the first Sb+4.14+ site, Sb+4.14+ is bonded in a 6-coordinate geometry to six S+1.95- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.20 Å. In the second Sb+4.14+ site, Sb+4.14+ is bonded to five S+1.95- atoms to form distorted SbS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with two equivalent SbS6 octahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one SbS6 octahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–82°. There are a spread of Sb–S bond distances ranging from 2.51–2.77 Å. In the third Sb+4.14+ site, Sb+4.14+ is bonded to six S+1.95- atoms to form SbS6 octahedra that share corners with two equivalent SbS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two equivalent LiS6 octahedra, an edgeedge with one SbS5 square pyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.51–2.76 Å. In the fourth Sb+4.14+ site, Sb+4.14+ is bonded in a distorted see-saw-like geometry to four S+1.95- atoms. There are two shorter (2.48 Å) and two longer (2.90 Å) Sb–S bond lengths. There are ten inequivalent S+1.95- sites. In the first S+1.95- site, S+1.95- is bonded to five Li1+ and one Sb+4.14+ atom to form distorted edge-sharing SLi5Sb octahedra. In the second S+1.95- site, S+1.95- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb+4.14+ atoms. In the third S+1.95- site, S+1.95- is bonded in a 3-coordinate geometry to one Li1+ and two Sb+4.14+ atoms. In the fourth S+1.95- site, S+1.95- is bonded in a 3-coordinate geometry to one Li1+ and two Sb+4.14+ atoms. In the fifth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms. In the sixth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms. In the seventh S+1.95- site, S+1.95- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent S+1.95- atoms. Both S–S bond lengths are 2.04 Å. In the eighth S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to three Li1+ and three Sb+4.14+ atoms. In the ninth S+1.95- site, S+1.95- is bonded in a 4-coordinate geometry to one Li1+, two Sb+4.14+, and one S+1.95- atom. In the tenth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 2.38–2.55 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.34–2.69 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, 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 2.35–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.34–2.88 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.57–2.82 Å. Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded to five Li1+ atoms to form distorted corner-sharing SLi5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with five LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.49 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with four LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.42–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with two LiS4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with six LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 trigonal pyramids and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.40 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with sixteen LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.59–2.71 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.39–2.61 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–2.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 47–65°. In the fourth S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 47–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SbS2 by Materials Project

Li2SbS2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a water-like geometry to two S atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.51 Å) and one longer (2.60 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Li–S bond distances ranging from 2.46–2.66 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two Sb2- and three S atoms. Both Li–Sb bond lengths are 2.97 Å. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 3-coordinate geometry to one Li1+ and two S atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb2- site, Sb2- is bonded in a 3-coordinate geometry to one Li1+ and two S atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Sb–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to three Li1+ and one Sb2- atom. In the second S site, S is bonded in a 3-coordinate geometry to two Li1+ and one Sb2- atom. In the third S site, S is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Sb2- atom. In the fourth S site, S is bonded in a 3-coordinate geometry to two Li1+ and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Sb2S7 by Materials Project

Li6Sb2S7 crystallizes in the monoclinic P2_1/c 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 LiS5 trigonal bipyramids that share corners with six LiS5 square pyramids, corners with three equivalent LiS5 trigonal bipyramids, edges with four equivalent SbS6 octahedra, and edges with four LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.51–2.72 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with five LiS5 square pyramids, corners with four equivalent LiS5 trigonal bipyramids, edges with four equivalent SbS6 octahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.53–2.66 Å. In the third Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three equivalent SbS6 octahedra, corners with four LiS5 square pyramids, corners with two equivalent LiS5 trigonal bipyramids, edges with three equivalent SbS6 octahedra, edges with three LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–S bond distances ranging from 2.51–2.96 Å. Sb4+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three equivalent SbS6 octahedra, corners with three equivalent LiS5 square pyramids, an edgeedge with one SbS6 octahedra, edges with seven LiS5 square pyramids, and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–S bond distances ranging from 2.48–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form SLi4Sb2 octahedra that share corners with six equivalent SLi5Sb octahedra and edges with ten SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third S2- site, S2- is bonded to five Li1+ and one Sb4+ atom to form a mixture of edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the fourth S2- site, S2- is bonded to four Li1+ and two equivalent Sb4+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.41–3.06 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 trigonal pyramids. There are two shorter (2.44 Å) and two longer (2.45 Å) Li–S bond lengths. Sb3+ is bonded to four S2- atoms to form distorted SbS4 trigonal pyramids that share corners with four equivalent LiS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.77 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8SbS6 by Materials Project

Li8SbS6 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 S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.55 Å. In the second Li1+ site, Li1+ is bonded to four S+1.83- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one SbS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.81 Å. In the third Li1+ site, Li1+ is bonded to four S+1.83- atoms to form LiS4 tetrahedra that share corners with three equivalent SbS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.46 Å) Li–S bond lengths. Sb3+ is bonded to four S+1.83- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.55 Å) Sb–S bond lengths. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to four Li1+ and one Sb3+ atom to form distorted corner-sharing SLi4Sb trigonal bipyramids. In the second S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S+1.83- site, S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent SbS4 tetrahedra. All Li–S bond lengths are 2.58 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Sb–S bond lengths are 2.35 Å. S2- is bonded to three equivalent Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb trigonal pyramids.

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 Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 3.15 Å. There are one shorter (2.43 Å) and one longer (2.59 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.68 Å) and one longer (2.76 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.69 Å) and one longer (2.72 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.04 Å. The Li–S bond length is 2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (3.00 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.63 Å) and one longer (2.65 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.98 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.59 Å) and one longer (2.60 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.01 Å. The Li–S bond length is 2.57 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.70 Å) and one longer (2.83 Å) Li–Sb bond lengths. The Li–S bond length is 2.41 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.69 Å) and one longer (2.82 Å) Li–Sb bond lengths. The Li–S bond length is 2.41 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.69 Å. There are one shorter (2.36 Å) and one longer (2.44 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a pentagonal bipyramidal geometry to seven 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 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↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- and two equivalent S2- atoms to form distorted LiSb4S2 octahedra that share corners with six equivalent LiSb4S2 octahedra, corners with twenty-four LiSb2S2 tetrahedra, edges with four equivalent LiSb4S2 octahedra, and faces with eight LiSb2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–Sb bond distances ranging from 3.03–3.06 Å. Both Li–S bond lengths are 3.21 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. Both Li–S bond lengths are 2.55 Å. Sb3- is bonded to twelve Li1+ atoms to form a mixture of face and corner-sharing SbLi12 cuboctahedra. S2- is bonded in a body-centered cubic geometry to ten Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbS2 by Materials Project

LiSbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–S bond distances ranging from 2.74–2.82 Å. Sb3+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Sb–S bond distances ranging from 2.51–3.08 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°.

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↗
DOE OSTI2020

Materials Data on LiSbS by Materials Project

LiSbS crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four antimony;sulfanide molecules and four lithium molecules.

36 MATERIALS SCIENCE↗