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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and two equivalent S2- atoms. The Li–Sb bond length is 2.73 Å. There are one shorter (2.38 Å) and one longer (2.41 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to three equivalent Sb3- 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 2.85–2.90 Å. The Li–S bond length is 2.50 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two equivalent S2- atoms. Both Li–Sb bond lengths are 3.14 Å. Both Li–S bond lengths are 2.63 Å. Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one Sb3- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.98 Å. There are a spread of Li–S bond distances ranging from 2.43–2.64 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Sb3- and one S2- atom. Both Li–Sb bond lengths are 2.72 Å. The Li–S bond length is 2.35 Å. In the third Li1+ site, Li1+ is bonded to one Sb3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.81 Å. There are a spread of Li–S bond distances ranging from 2.48–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sb3- atoms. There are a spread of Li–Sb bond distances ranging from 2.84–3.24 Å. In the fifth Li1+ site, Li1+ is bonded to three equivalent Sb3- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.82 Å) and one longer (3.02 Å) Li–Sb bond lengths. The Li–S bond length is 2.53 Å. Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. Both Li–Sb bond lengths are 3.10 Å. There are one shorter (2.63 Å) and one longer (2.72 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.90 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.27 Å. The Li–S bond length is 2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.91–3.23 Å. The Li–S bond length is 2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.25 Å. The Li–S bond length is 2.32 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.89 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.38 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.91 Å) and one longer (3.02 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.39 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sb3- and two equivalent S2- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms. 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 in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two S2- atoms. There are one shorter (2.97 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.55 Å) and one longer (2.76 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to three Sb3- and one S2- atom to form LiSb3S tetrahedra that share corners with ten LiSb3S tetrahedra and edges with two LiSb2S2 tetrahedra. There are two shorter (2.77 Å) and one longer (2.84 Å) Li–Sb bond lengths. The Li–S bond length is 2.95 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.73 Å) and one longer (2.79 Å) Li–Sb bond lengths. There are one shorter (2.47 Å) and one longer (3.04 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to one Sb3- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSb2S2 tetrahedra. The Li–Sb bond length is 2.80 Å. There are a spread of Li–S bond distances ranging from 2.57–2.67 Å. In the fifth Li1+ site, Li1+ is bonded to two Sb3- and two S2- atoms to form a mixture of distorted edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.72 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.53 Å) and one longer (2.63 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Sb3- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSbS3 tetrahedra. The Li–Sb bond length is 2.80 Å. There are a spread of Li–S bond distances ranging from 2.52–2.69 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. Both Li–Sb bond lengths are 2.71 Å. The Li–S bond length is 2.43 Å. In the eighth Li1+ site, Li1+ is bonded to two Sb3- 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 (2.54 Å) and one longer (2.66 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are one shorter (2.87 Å) and two longer (2.94 Å) Li–Sb bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.77–3.20 Å. The Li–S bond length is 2.53 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a distorted q6 geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to nine Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- and two equivalent S2- atoms to form distorted LiSb4S2 octahedra that share corners with six equivalent LiSb4S2 octahedra, corners with twenty-four LiSb2S2 tetrahedra, edges with four equivalent LiSb4S2 octahedra, and faces with eight LiSb2S2 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.02 Å) and two longer (3.06 Å) Li–Sb bond lengths. Both Li–S bond lengths are 3.21 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. Both Li–Sb bond lengths are 2.83 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.81 Å) and one longer (2.85 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.55 Å. In the fifth Li1+ site, Li1+ is bonded to two equivalent Sb3- and two equivalent S2- atoms to form LiSb2S2 tetrahedra that share corners with six equivalent LiSb4S2 octahedra, corners with sixteen LiSb2S2 tetrahedra, edges with six LiSb2S2 tetrahedra, and faces with two equivalent LiSb4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.82 Å) and one longer (2.84 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.55 Å. Sb3- is bonded to twelve Li1+ atoms to form a mixture of corner and face-sharing SbLi12 cuboctahedra. S2- is bonded in a body-centered cubic geometry to ten Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted 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 Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 3.15 Å. There are one shorter (2.43 Å) and one longer (2.59 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.68 Å) and one longer (2.76 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.69 Å) and one longer (2.72 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.04 Å. The Li–S bond length is 2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (3.00 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.63 Å) and one longer (2.65 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.98 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.59 Å) and one longer (2.60 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.01 Å. The Li–S bond length is 2.57 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.70 Å) and one longer (2.83 Å) Li–Sb bond lengths. The Li–S bond length is 2.41 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.69 Å) and one longer (2.82 Å) Li–Sb bond lengths. The Li–S bond length is 2.41 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.69 Å. There are one shorter (2.36 Å) and one longer (2.44 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a pentagonal bipyramidal geometry to seven Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

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

36 MATERIALS SCIENCE↗