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DOE OSTI2020

Materials Data on Li9Sb3S by Materials Project

Li9Sb3S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.78–3.02 Å. The Li–S bond length is 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Sb+2.33- atoms. There are a spread of Li–Sb bond distances ranging from 2.78–3.29 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.83–3.04 Å. The Li–S bond length is 2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.94–3.14 Å. The Li–S bond length is 2.48 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.33- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.93 Å. The Li–S bond length is 2.48 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.77 Å) and one longer (3.01 Å) Li–Sb bond lengths. The Li–S bond length is 2.45 Å. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.33- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.73–3.03 Å. The Li–S bond length is 2.52 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.73 Å) and one longer (2.80 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 9-coordinate geometry to eight Li1+ atoms. In the second Sb+2.33- site, Sb+2.33- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to eight Li1+ atoms. S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
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 Li6Sb3S by Materials Project

Li6Sb3S 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 in a 1-coordinate geometry to three Sb+1.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.75–3.13 Å. The Li–S bond length is 2.32 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+1.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.94–3.00 Å. The Li–S bond length is 2.39 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.33- and one S2- atom. There are one shorter (2.80 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.32 Å. There are two inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded to six Li1+ atoms to form distorted SbLi6 octahedra that share corners with six equivalent SLi6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. In the second Sb+1.33- site, Sb+1.33- is bonded in a 5-coordinate geometry to five Li1+ atoms. S2- is bonded to six Li1+ atoms to form SLi6 octahedra that share corners with six equivalent SbLi6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°.

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 Li7Sb2S by Materials Project

Li7Sb2S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.92–3.31 Å. The Li–S bond length is 2.41 Å. In the second Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.82–2.96 Å. The Li–S bond length is 2.44 Å. In the third Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.88 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.50- and one S2- atom. Both Li–Sb bond lengths are 2.80 Å. The Li–S bond length is 2.44 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.89 Å. The Li–S bond length is 2.43 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.81 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.42 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.87–3.26 Å. The Li–S bond length is 2.40 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a distorted pentagonal bipyramidal geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li34(Sb3S2)3 by Materials Project

Li34(Sb3S2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.11 Å) and one longer (3.14 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.47 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.48 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.86 Å. The Li–S bond length is 2.54 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.88 Å. The Li–S bond length is 2.51 Å. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.55 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded to four Sb+2.44- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the eleventh Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.76 Å) and one longer (2.77 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.49 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.56 Å) Li–S bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.81 Å. The Li–S bond length is 2.49 Å. In the fourteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the fifteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.86 Å. The Li–S bond length is 2.54 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.01 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.77–2.82 Å. The Li–S bond length is 2.49 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–S bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb3S tetrahedra and edges with five LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.49 Å) Li–S bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.48 Å. In the twenty-fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.57 Å) Li–S bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb+2.44- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.84–2.86 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form LiSb2S2 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Li–S bond lengths. In the twenty-eighth Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. Both Li–S bond lengths are 2.49 Å. In the twenty-ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.55 Å) Li–S bond lengths. In the thirtieth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the thirty-first Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.87 Å. The Li–S bond length is 2.53 Å. In the thirty-second Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.88 Å. The Li–S bond length is 2.55 Å. In the thirty-third Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form LiSb3S tetrahedra that share corners with twelve LiSb3S tetrahedra and edges with five LiSb2S2 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.81 Å. The Li–S bond length is 2.49 Å. In the thirty-fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.56 Å) Li–S bond lengths. There are nine inequivalent Sb+2.44- sites. In the first Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.44- site, Sb+2.44- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the fourth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fifth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the sixth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the seventh Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the eighth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the ninth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are six 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 in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the sixth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li34Sb8S7 by Materials Project

Li34Sb8S7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.79 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.49 Å) and one longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.79 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.53 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.50- and two S2- atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) Li–Sb bond lengths. There are one shorter (2.38 Å) and one longer (2.43 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.59 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.87 Å. The Li–S bond length is 2.54 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.50- and two S2- atoms. There are one shorter (3.16 Å) and one longer (3.19 Å) Li–Sb bond lengths. There are one shorter (2.38 Å) and one longer (2.42 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.81 Å) and one longer (2.87 Å) Li–Sb bond lengths. The Li–S bond length is 2.52 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.59 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.74 Å. There are one shorter (2.44 Å) and one longer (2.45 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.73 Å) and one longer (2.74 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.46 Å) Li–S bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share corners with twelve LiSb2S2 tetrahedra and edges with six LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.82–2.85 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.60 Å) Li–S bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.54 Å) Li–S bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb2S2 tetrahedra and edges with five LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.87 Å. The Li–S bond length is 2.53 Å. In the fifteenth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.50- and two S2- atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) Li–Sb bond lengths. There are one shorter (2.38 Å) and one longer (2.43 Å) Li–S bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb2S2 tetrahedra and edges with five LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.86 Å. The Li–S bond length is 2.54 Å. In the seventeenth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.79 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.53 Å) Li–S bond lengths. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. Both Li–Sb bond lengths are 3.00 Å. There are one shorter (2.53 Å) and one longer (2.59 Å) Li–S bond lengths. In the nineteenth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.50- and two S2- atoms. There are one shorter (3.16 Å) and one longer (3.20 Å) Li–Sb bond lengths. There are one shorter (2.38 Å) and one longer (2.42 Å) Li–S bond lengths. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.60 Å) Li–S bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.80 Å) and one longer (2.83 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.53 Å) Li–S bond lengths. In the twenty-second Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb2S2 tetrahedra and edges with five LiSb4 tetrahedra. There are two shorter (2.81 Å) and one longer (2.86 Å) Li–Sb bond lengths. The Li–S bond length is 2.53 Å. In the twenty-third Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb2S2 tetrahedra and edges with five LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.53 Å) Li–S bond lengths. In the twenty-fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Li–Sb bond lengths. There are one shorter (2.54 Å) and one longer (2.62 Å) Li–S bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.73 Å) and one longer (2.74 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.46 Å) Li–S bond lengths. In the twenty-seventh Li1+ site, Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share corners with twelve LiSb2S2 tetrahedra and edges with six LiSb3S tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) Li–Sb bond lengths. In the twenty-eighth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.73 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Li–S bond lengths. In the twenty-ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. Both Li–Sb bond lengths are 2.99 Å. There are one shorter (2.54 Å) and one longer (2.61 Å) Li–S bond lengths. In the thirtieth Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.87 Å. The Li–S bond length is 2.52 Å. In the thirty-first Li1+ site, Li1+ is bonded to three Sb+2.50- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.80–2.87 Å. The Li–S bond length is 2.55 Å. In the thirty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.50- and two S2- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.60 Å) Li–S bond lengths. In the thirty-third Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.80 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.52 Å) Li–S bond lengths. In the thirty-fourth Li1+ site, Li1+ is bonded to two Sb+2.50- and two S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.78 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.56 Å) Li–S bond lengths. There are eight inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fifth Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the sixth Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the seventh Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the eighth Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are seven 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 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the sixth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the seventh S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

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Materials Data on Li8Sb2S by Materials Project

Li8Sb2S 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 in a distorted trigonal planar geometry to two equivalent Sb3- and one S2- atom. There are one shorter (2.74 Å) and one longer (2.79 Å) Li–Sb bond lengths. The Li–S bond length is 2.38 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.87–3.24 Å. The Li–S bond length is 2.52 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two equivalent Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. There are a spread of Li–Sb bond distances ranging from 2.76–2.84 Å. Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a 6-coordinate geometry to six Li1+ atoms.

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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.

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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.

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Materials Data on Li8SbS6 by Materials Project

Li8SbS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one SbS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S+1.83- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.98 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S+1.83- atoms to form SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Sb–S bond lengths are 2.66 Å. S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.

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Materials Data on Li3SbS3 by Materials Project

Li3SbS3 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 in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.42 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.65 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.64 Å. Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SLi4Sb trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SLi4Sb trigonal bipyramids.

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Materials Data on Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the monoclinic C2/m 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 SbS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.43 Å) and three longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SbS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.55 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.75 Å) and two longer (2.84 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.

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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.

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Materials Data on Li3SbS4 by Materials Project

Li3SbS4 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 five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent SbS4 tetrahedra, corners with seven equivalent LiS5 trigonal bipyramids, an edgeedge with one SbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.55–2.91 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 2.53–2.59 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with six equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS5 trigonal bipyramids. There are three shorter (2.37 Å) and one longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb5+ atom. In the third S2- site, S2- is bonded to four equivalent Li1+ and one Sb5+ atom to form edge-sharing SLi4Sb trigonal bipyramids.

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Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Chalcostibite-like structured and crystallizes in the monoclinic Cc 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 a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the third 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 2.40–2.61 Å. Sb5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb5+, and one S2- atom. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb tetrahedra. In the fourth S2- site, S2- is bonded to four Li1+ and one Sb5+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with three equivalent SLi3Sb tetrahedra, corners with two equivalent SLi4Sb trigonal bipyramids, and an edgeedge with one SLi3Sb tetrahedra.

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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 trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.81 Å) and one longer (2.84 Å) Li–Sb bond lengths. The Li–S bond length is 2.37 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.91–3.27 Å. The Li–S bond length is 2.40 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.22 Å. The Li–S bond length is 2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one S2- atom. There are one shorter (2.75 Å) and one longer (2.78 Å) Li–Sb bond lengths. The Li–S bond length is 2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.38 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.94 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 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 (2.84 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two equivalent Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.86 Å) Li–Sb bond lengths. The Li–S bond length is 2.29 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.89 Å. There are one shorter (2.36 Å) and one longer (2.43 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 to six Li1+ atoms to form distorted corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. In the second S2- site, S2- is bonded to six Li1+ atoms to form distorted corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS3 by Materials Project

Li3SbS3 is Chalcostibite-like structured and 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 four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.63 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.53 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted corner-sharing SLi4Sb trigonal bipyramids.

36 MATERIALS SCIENCE↗