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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiVS2 by Materials Project

LiVS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–S bond lengths are 2.59 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent VS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All V–S bond lengths are 2.44 Å. S2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SLi3V3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVS2 by Materials Project

LiVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–S bond lengths are 2.59 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–S bond lengths are 2.45 Å. S2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing SLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VS4 by Materials Project

Li3VS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 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 VS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent VS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(VS2)3 by Materials Project

Li2(VS2)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Li–S bond lengths are 2.29 Å. V+3.33+ is bonded to six S2- atoms to form distorted edge-sharing VS6 pentagonal pyramids. There are two shorter (2.35 Å) and four longer (2.37 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent V+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V2S5 by Materials Project

Li2V2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.83 Å. V4+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.18–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+ and two equivalent V4+ atoms.

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 Li4VS4 by Materials Project

Li4VS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent VS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent VS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.89 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Li–S bond lengths are 2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent VS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–S bond distances ranging from 2.22–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one V4+ atom to form distorted corner-sharing SLi5V pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VS4 by Materials Project

Li3VS4 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 five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS6 octahedra, corners with three equivalent VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three equivalent LiS6 octahedra, an edgeedge with one VS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–S bond distances ranging from 2.48–2.76 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with two equivalent VS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Li–S bond distances ranging from 2.47–3.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.26 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 70–83°. There are a spread of V–S bond distances ranging from 2.14–2.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Li1+ and one V5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the fourth S2- site, S2- is bonded to three Li1+ and one V5+ atom to form distorted corner-sharing SLi3V trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VS4 by Materials Project

Li3VS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.64–2.95 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent VS4 tetrahedra, edges with six LiS6 octahedra, and edges with two equivalent VS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.60–3.08 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with four equivalent VS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–S bond distances ranging from 2.56–2.72 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.70–2.84 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with five LiS6 octahedra and edges with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–80°. There are a spread of V–S bond distances ranging from 2.14–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the third S2- site, S2- is bonded to five Li1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing SLi5V octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VS4 by Materials Project

Li3VS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent VS4 tetrahedra, edges with six LiS6 octahedra, and edges with two equivalent VS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.56–3.05 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent VS4 tetrahedra, edges with six LiS6 octahedra, and edges with two equivalent VS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–3.03 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four VS4 tetrahedra, edges with four LiS6 octahedra, an edgeedge with one VS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Li–S bond distances ranging from 2.53–2.99 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with four VS4 tetrahedra, edges with four LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Li–S bond distances ranging from 2.62–2.67 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.60–3.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.62–3.13 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, corners with four VS4 tetrahedra, edges with two LiS6 octahedra, an edgeedge with one VS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of Li–S bond distances ranging from 2.53–2.81 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with seven LiS6 octahedra and edges with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–77°. There are a spread of V–S bond distances ranging from 2.14–2.17 Å. In the second V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with seven LiS6 octahedra and edges with three LiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–78°. There are three shorter (2.16 Å) and one longer (2.17 Å) V–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one V5+ atom to form a mixture of distorted corner and edge-sharing SLi4V trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Li1+ and one V5+ atom. In the third S2- site, S2- is bonded to four Li1+ and one V5+ atom to form a mixture of corner and edge-sharing SLi4V square pyramids. In the fourth S2- site, S2- is bonded to four Li1+ and one V5+ atom to form a mixture of distorted corner and edge-sharing SLi4V square pyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VS3 by Materials Project

Li3VS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.58 Å. V3+ is bonded to six equivalent S2- atoms to form face-sharing VS6 octahedra. All V–S bond lengths are 2.46 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(VS2)4 by Materials Project

Li3(VS2)4 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 in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.39 Å) and three longer (2.43 Å) Li–S bond lengths. There are three inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.32–2.46 Å. In the second V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.29–2.56 Å. In the third V+3.25+ site, V+3.25+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three V+3.25+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.25+ atoms. In the third S2- site, S2- is bonded to one Li1+ and three V+3.25+ atoms to form distorted corner-sharing SLiV3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three V+3.25+ atoms. In the fifth S2- site, S2- is bonded to one Li1+ and three V+3.25+ atoms to form distorted corner-sharing SLiV3 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVS3 by Materials Project

LiVS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–2.84 Å. V5+ is bonded to five S2- atoms to form edge-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.20–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V5+ atom. In the second S2- site, S2- is bonded to two equivalent Li1+ and two equivalent V5+ atoms to form distorted edge-sharing SLi2V2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗