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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSbS2 by Materials Project

LiSbS2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent SbS5 square pyramids, edges with five equivalent LiS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Li–S bond distances ranging from 2.60–3.07 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with three equivalent LiS6 octahedra, corners with six equivalent SbS5 square pyramids, edges with six equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbS2 by Materials Project

LiSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.78 Å) Li–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.75 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. There are two shorter (2.72 Å) and one longer (2.75 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SLi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.72 Å) and one longer (2.78 Å) S–Li bond lengths.

36 MATERIALS SCIENCE↗
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 Li3SbS3 by Materials Project

Li3SbS3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are two shorter (2.48 Å) and two longer (2.49 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S2- atoms to form distorted SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.57 Å) and three longer (3.11 Å) Sb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbS by Materials Project

LiSbS crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two antimony;sulfanide molecules and two lithium molecules.

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 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SbS2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 Li3SbS3 by Materials Project

Li3SbS3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.58 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. S2- is bonded to four equivalent Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi4Sb trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbS2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbS by Materials Project

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

36 MATERIALS SCIENCE↗