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DOE OSTI2020

Materials Data on Li2FeS2 by Materials Project

Li2FeS2 crystallizes in the monoclinic P2_1/c 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 LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with six equivalent FeS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.67 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.40 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 Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CdSnS4 by Materials Project

Li2CdSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Li–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.59 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Sn4+ atom to form corner-sharing SLi2CdSn tetrahedra.

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DOE OSTI2020

Materials Data on Li6FeS4 by Materials Project

Li6FeS4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.94 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with six equivalent LiS5 square pyramids, corners with three equivalent LiS4 tetrahedra, edges with three equivalent LiS5 square pyramids, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS5 square pyramids, corners with seven equivalent LiS4 tetrahedra, and edges with three equivalent LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.33–2.40 Å. Fe2+ is bonded in a distorted trigonal planar geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.18–2.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form distorted edge-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded in a 9-coordinate geometry to eight Li1+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to six Li1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CdGeS4 by Materials Project

Li2CdGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.60 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form corner-sharing SLi2CdGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form corner-sharing SLi2CdGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cd2+, and one Ge4+ atom to form corner-sharing SLi2CdGe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZnGeS4 by Materials Project

Li2ZnGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.49 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra.

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Materials Data on Li2In2SiS6 by Materials Project

Li2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–2.74 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with six InS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.59 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent LiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent LiS4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.53 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SLi2In2 tetrahedra. In the second S2- site, S2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SLi2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnPS4 by Materials Project

LiZnPS4 crystallizes in the tetragonal I-4 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 ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Li–S bond lengths are 2.46 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. P5+ is bonded to four equivalent S2- atoms to form PS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with four equivalent ZnS4 tetrahedra. All P–S bond lengths are 2.06 Å. S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaS2 by Materials Project

LiGaS2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.47 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing SLi2Ga2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing SLi2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2WS4 by Materials Project

Li2WS4 crystallizes in the tetragonal I-42m space group. The structure is two-dimensional and consists of two Li2WS4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with two equivalent WS4 tetrahedra. All Li–S bond lengths are 2.51 Å. W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share edges with four equivalent LiS4 tetrahedra. All W–S bond lengths are 2.21 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 is Aluminum carbonitride-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 edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.58 Å. In the second 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 2.47–2.61 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 2.44–2.51 Å. Bi3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuS2 by Materials Project

Li3CuS2 crystallizes in the orthorhombic Pbcn 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 LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Li–S bond lengths. 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 2.42–2.86 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Cu–S bond lengths. S2- is bonded in a 9-coordinate geometry to seven Li1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiMnS2 by Materials Project

KLiMnS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.49 Å. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent MnS4 tetrahedra. All Li–S bond lengths are 2.43 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Mn–S bond lengths are 2.43 Å. S2- is bonded in a 4-coordinate geometry to four equivalent K1+, two equivalent Li1+, and two equivalent Mn2+ atoms.

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DOE OSTI2020

Materials Data on Li3CrS4 by Materials Project

Li3CrS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent CrS4 tetrahedra. All Li–S bond lengths are 2.46 Å. Cr5+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Cr–S bond lengths are 2.13 Å. S2- is bonded to three equivalent Li1+ and one Cr5+ atom to form a mixture of corner and edge-sharing SLi3Cr trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbS4 by Materials Project

Li3NbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Li–S bond lengths are 2.55 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Nb–S bond lengths are 2.29 Å. S2- is bonded to three equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Nb trigonal pyramids.

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DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.64 Å. In the third 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 2.41–3.02 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted corner-sharing SLi4Sb trigonal bipyramids. 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 5-coordinate geometry to four Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VS4 by Materials Project

Li3VS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent VS4 tetrahedra. All Li–S bond lengths are 2.47 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All V–S bond lengths are 2.16 Å. S2- is bonded to three equivalent Li1+ and one V5+ atom to form a mixture of edge and corner-sharing SLi3V trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe3(SnS4)2 by Materials Project

LiFe3(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are two shorter (2.36 Å) and two longer (2.42 Å) Li–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.45 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are two shorter (2.28 Å) and two longer (2.34 Å) Fe–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn3+ atoms.

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