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DOE OSTI2020

Materials Data on Na5Li3(TiS4)2 by Materials Project

Na5Li3Ti2S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with five NaS6 octahedra, corners with two equivalent TiS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, edges with six NaS6 octahedra, an edgeedge with one LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Na–S bond distances ranging from 2.80–3.20 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with ten NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Na–S bond distances ranging from 2.78–3.01 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with four NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with four equivalent TiS4 tetrahedra, edges with six NaS6 octahedra, an edgeedge with one TiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. There are a spread of Na–S bond distances ranging from 2.83–3.36 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with seven NaS6 octahedra, corners with two equivalent TiS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with four NaS6 octahedra, and an edgeedge with one TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with ten NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Li–S bond distances ranging from 2.51–2.91 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with seven NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with four NaS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ti–S bond distances ranging from 2.25–2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+, two Li1+, and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+, two Li1+, and one Ti4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+, two Li1+, and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+, one Li1+, and one Ti4+ atom.

36 MATERIALS SCIENCE↗
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 Li8CrS6 by Materials Project

Li8CrS6 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 CrS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 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 CrS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CrS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.24 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Cr4+ atom to form corner-sharing SLi4Cr 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 Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Mn2S9 by Materials Project

Li14Mn2S9 crystallizes in the trigonal P-3 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 a cornercorner with one MnS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one MnS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one MnS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.54 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.50 Å) Li–S bond lengths. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with six LiS4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.39 Å) Mn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SLi6Mn hexagonal pyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one Mn2+ atom. In the third S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Co2S9 by Materials Project

Li14Co2S9 crystallizes in the trigonal P-3 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 a cornercorner with one CoS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one CoS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CoS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.49 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CoS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.45 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with six LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SLi6Co hexagonal pyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one Co2+ atom. In the third S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7NbS6 by Materials Project

Li7NbS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one NbS4 tetrahedra, corners with four LiS4 tetrahedra, an edgeedge with one NbS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–3.11 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–3.20 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with three LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.54 Å. In the fourth 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 2.39–2.47 Å. In the fifth 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 2.35–2.51 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with five LiS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.52–2.77 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with six LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Nb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second S2- site, S2- is bonded to six Li1+ atoms to form a mixture of distorted edge and corner-sharing SLi6 pentagonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Nb5+ atom. In the fifth S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi4Nb trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti2S6O by Materials Project

Li6Ti2S6O 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 distorted LiS4 trigonal pyramids that share corners with two equivalent LiS5 square pyramids, corners with four TiS3O tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three TiS3O tetrahedra, corners with six LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, an edgeedge with one TiS3O tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–3.15 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with four TiS3O tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- and one O2- atom. There are a spread of Li–S bond distances ranging from 2.44–2.99 Å. The Li–O bond length is 2.25 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with three TiS3O tetrahedra, corners with three LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, an edgeedge with one TiS3O tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.45–2.95 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three S2- and one O2- atom. There are a spread of Li–S bond distances ranging from 2.43–3.14 Å. The Li–O bond length is 2.02 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one LiS5 square pyramid, a cornercorner with one TiS3O tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five LiS4 trigonal pyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.24–2.28 Å. The Ti–O bond length is 1.90 Å. In the second Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share corners with two equivalent LiS5 square pyramids, a cornercorner with one TiS3O tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with three LiS4 trigonal pyramids, and an edgeedge with one LiS5 square pyramid. There are a spread of Ti–S bond distances ranging from 2.22–2.26 Å. The Ti–O bond length is 1.88 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted SLi4Ti trigonal bipyramids that share corners with two equivalent SLi4Ti square pyramids, a cornercorner with one OLi2Ti2 tetrahedra, and an edgeedge with one SLi4Ti square pyramid. In the fifth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted SLi4Ti square pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, corners with two equivalent SLi4Ti trigonal bipyramids, an edgeedge with one SLi4Ti square pyramid, and an edgeedge with one SLi4Ti trigonal bipyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. O2- is bonded to two Li1+ and two Ti4+ atoms to form OLi2Ti2 tetrahedra that share corners with two equivalent SLi4Ti square pyramids and a cornercorner with one SLi4Ti trigonal bipyramid.

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 Li4MnGe2S7 by Materials Project

Li4MnGe2S7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with five LiS4 tetrahedra, and corners with five GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with five GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.54 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.43 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and corners with ten LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.19–2.34 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, and corners with eight LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.31 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing SLi3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing SLi3Ge tetrahedra. In the fifth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the sixth S2- site, S2- is bonded to two Li1+ and two Ge4+ atoms to form corner-sharing SLi2Ge2 tetrahedra. In the seventh S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.44 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.74 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.54–2.69 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.42 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3AsS3 by Materials Project

Li3AsS3 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 four S2- atoms to form 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 2.44–2.58 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 2.45–2.51 Å. In the third 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 2.49–2.78 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one As3+ atom to form distorted SLi4As trigonal bipyramids that share corners with two equivalent SLi5As pentagonal pyramids, corners with four equivalent SLi4As square pyramids, corners with two equivalent SLi4As trigonal bipyramids, edges with three equivalent SLi5As pentagonal pyramids, and an edgeedge with one SLi4As square pyramid. In the second S2- site, S2- is bonded to four Li1+ and one As3+ atom to form distorted SLi4As square pyramids that share corners with three equivalent SLi5As pentagonal pyramids, corners with two equivalent SLi4As square pyramids, corners with four equivalent SLi4As trigonal bipyramids, edges with two equivalent SLi5As pentagonal pyramids, and an edgeedge with one SLi4As trigonal bipyramid. In the third S2- site, S2- is bonded to five Li1+ and one As3+ atom to form distorted SLi5As pentagonal pyramids that share corners with four equivalent SLi5As pentagonal pyramids, corners with three equivalent SLi4As square pyramids, corners with two equivalent SLi4As trigonal bipyramids, edges with two equivalent SLi4As square pyramids, and edges with three equivalent SLi4As trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS4 by Materials Project

Li3BiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 BiS4 trigonal pyramids, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 trigonal pyramid, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.90 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 four equivalent LiS4 trigonal pyramids, and corners with four equivalent BiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.32–2.50 Å. Bi5+ is bonded to four S2- atoms to form distorted BiS4 trigonal pyramids that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Bi–S bond distances ranging from 2.50–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Bi5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+, one Bi5+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to four equivalent Li1+ and one Bi5+ atom to form distorted edge-sharing SLi4Bi trigonal bipyramids.

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 Li5FeS4 by Materials Project

Li5FeS4 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 two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. In the second 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 2.57–2.69 Å. In the third 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 2.47–2.70 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 FeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.18 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedral tilt angles are 74°.

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 Li2In2GeS6 by Materials Project

Li2In2GeS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 GeS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.56–2.70 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra, corners with six InS4 tetrahedra, and corners with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.60 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, and corners with three equivalent LiS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.50–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, and corners with three equivalent LiS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.51–2.53 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four InS4 tetrahedra, and corners with two equivalent LiS4 trigonal pyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.23 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SLi2In2 tetrahedra. In the second S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SLi2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4GeS4 by Materials Project

Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.33–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.15 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.26 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 Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three Li1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗