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DOE OSTI2020

Materials Data on Li2BiS2 by Materials Project

Li2BiS2 crystallizes in the monoclinic Cm 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 a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.54 Å. In the second 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 2.38–2.53 Å. Bi2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–2.84 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Bi2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Bi2+ atoms.

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Materials Data on Li5BiS4 by Materials Project

Li5BiS4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–3.09 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.46 Å) Li–S bond lengths. Bi3+ is bonded to four S2- atoms to form BiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.79 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 44–69°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom.

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Materials Data on LiCuS by Materials Project

LiCuS crystallizes in the orthorhombic Pbcn 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 distorted corner and edge-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.48–2.96 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.91 Å. In the third 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 2.45–2.50 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.17 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Cu1+ atoms.

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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↗
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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 six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.10 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are three shorter (2.42 Å) and one longer (3.18 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.44 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.43 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.34–2.41 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.49 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form distorted SLi3Sb trigonal pyramids that share a cornercorner with one SLi3Sb tetrahedra and corners with three equivalent SLi4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb trigonal bipyramids that share a cornercorner with one SLi3Sb tetrahedra, corners with three equivalent SLi3Sb trigonal pyramids, and an edgeedge with one SLi4Sb trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one Sb3+ atom to form SLi3Sb tetrahedra that share a cornercorner with one SLi4Sb trigonal bipyramid and a cornercorner with one SLi3Sb trigonal pyramid. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Sb3+ atom.

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Materials Data on Li5SbS4 by Materials Project

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

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Materials Data on Li(FeS2)2 by Materials Project

Li(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S+1.75- atoms to form LiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–S bond lengths are 2.35 Å. Fe3+ is bonded to six equivalent S+1.75- atoms to form FeS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. S+1.75- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Li3CuS2 by Materials Project

Li3CuS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.49 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.17 Å. S2- is bonded to six Li1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.

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Materials Data on LiS by Materials Project

LiS crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S1- atoms to form distorted corner-sharing LiS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.72 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S1- atoms to form distorted corner-sharing LiS4 trigonal pyramids. All Li–S bond lengths are 2.47 Å. S1- is bonded in a 4-coordinate geometry to four Li1+ and one S1- atom. The S–S bond length is 2.13 Å.

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Materials Data on LiCr4GaS8 by Materials Project

LiCr4GaS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–S bond lengths are 2.39 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.36 Å) and three longer (2.47 Å) Cr–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ga–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SLiCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form distorted SCr3Ga trigonal pyramids that share corners with twelve SLiCr3 trigonal pyramids and edges with three equivalent SCr3Ga trigonal pyramids.

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Materials Data on LiCr4InS8 by Materials Project

LiCr4InS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–S bond lengths are 2.44 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.46 Å) Cr–S bond lengths. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with nine equivalent SCr3In tetrahedra, corners with three equivalent SLiCr3 trigonal pyramids, and edges with three equivalent SLiCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with three equivalent SCr3In tetrahedra, corners with nine equivalent SLiCr3 trigonal pyramids, and edges with three equivalent SCr3In tetrahedra.

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Materials Data on Li(CoS2)2 by Materials Project

Li(CoS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Li–S bond lengths are 2.35 Å. Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.26 Å. S2- is bonded to one Li1+ and three equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLiCo3 tetrahedra.

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Materials Data on Li2S by Materials Project

Li2S is Cotunnite structured and 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 equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–2.87 Å. S2- is bonded in a 9-coordinate geometry to nine Li1+ atoms.

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Materials Data on Li2S by Materials Project

Li2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.48 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.

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Materials Data on Li3AuS2 by Materials Project

Li3AuS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Li–Au bond lengths are 3.02 Å. There are two shorter (2.49 Å) and two longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form distorted edge-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.55 Å. Au1+ is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.35 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Au1+ atom.

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Materials Data on LiHS by Materials Project

LiSH crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. 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 2.49–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing SLi4H square pyramids. In the second S2- site, S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing SLi4H square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiS2 by Materials Project

Li2BiS2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. 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 2.37–2.50 Å. Bi2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.84 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaLi(BS2)3 by Materials Project

LiBa(BS2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.65 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ba2+, and one B3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom.

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