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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 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 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 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↗