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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCrS2 by Materials Project

LiCrS2 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 CrS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–S bond lengths are 2.62 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5CrS4 by Materials Project

Li5CrS4 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 distorted LiS4 tetrahedra that share a cornercorner with one CrS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.34–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one CrS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.33–2.52 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. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.49 Å) and two longer (2.59 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cr3+ atoms to form SLi4Cr2 octahedra that share corners with two equivalent SLi6Cr hexagonal pyramids, corners with four equivalent SLi4Cr2 octahedra, edges with four equivalent SLi6Cr hexagonal pyramids, and edges with four equivalent SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Li1+ and one Cr3+ atom to form distorted SLi6Cr hexagonal pyramids that share a cornercorner with one SLi6Cr hexagonal pyramid, corners with two equivalent SLi4Cr2 octahedra, edges with six equivalent SLi6Cr hexagonal pyramids, and edges with four equivalent SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 54–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrS3 by Materials Project

Li2CrS3 is Caswellsilverite-like structured and 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 six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with four equivalent CrS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–S bond distances ranging from 2.51–2.68 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with four equivalent CrS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.47 Å) and four longer (2.66 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–S bond lengths are 2.58 Å. Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent CrS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.37 Å) and four longer (2.38 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrS4 by Materials Project

Li2CrS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with six equivalent CrS6 octahedra, corners with two equivalent SLi2CrS tetrahedra, an edgeedge with one CrS6 octahedra, and edges with four LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Li–S bond distances ranging from 2.49–2.59 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with six equivalent CrS6 octahedra, corners with two equivalent SLi2CrS tetrahedra, an edgeedge with one CrS6 octahedra, and edges with four LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve LiS5 square pyramids, corners with two SLi2CrS tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two LiS5 square pyramids. There are a spread of Cr–S bond distances ranging from 2.37–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Cr6+ atoms to form distorted SLi3Cr2 trigonal bipyramids that share corners with eight SLi2CrS tetrahedra, corners with two equivalent SLi3Cr2 trigonal bipyramids, an edgeedge with one SLi2CrS tetrahedra, and edges with five SLi3Cr2 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cr6+, and one S2- atom to form distorted SLi2CrS tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with three SLi2CrS tetrahedra, corners with eight SLi3Cr2 trigonal bipyramids, and an edgeedge with one SLi3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. The S–S bond length is 2.02 Å. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cr6+, and one S2- atom to form distorted SLi2CrS tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with three SLi2CrS tetrahedra, corners with eight SLi3Cr2 trigonal bipyramids, and an edgeedge with one SLi3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. In the fourth S2- site, S2- is bonded to three Li1+ and two equivalent Cr6+ atoms to form distorted SLi3Cr2 trigonal bipyramids that share corners with eight SLi2CrS tetrahedra, corners with two equivalent SLi3Cr2 trigonal bipyramids, an edgeedge with one SLi2CrS tetrahedra, and edges with five SLi3Cr2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6CrS4 by Materials Project

Li6CrS4 crystallizes in the tetragonal P4_2/nmc 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 two equivalent CrS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.50 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 LiS4 tetrahedra that share corners with four equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Li–S bond lengths. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cr–S bond lengths are 2.40 Å. S2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted corner and edge-sharing SLi6Cr pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8CrS6 by Materials Project

Li8CrS6 crystallizes in the hexagonal P6_3cm 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 corners with two equivalent CrS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CrS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.24 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Cr4+ atom to form corner-sharing SLi4Cr trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
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 Li3(CrS2)4 by Materials Project

Li3(CrS2)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 2.40–2.49 Å. In the second 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 2.40–2.49 Å. There are three inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.50 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 Cr+3.25+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Cr+3.25+ atoms to form distorted SLi2Cr3 square pyramids that share corners with two equivalent SLi2Cr3 square pyramids, corners with five SLiCr3 trigonal pyramids, edges with two equivalent SLi2Cr3 square pyramids, and edges with two equivalent SLiCr3 trigonal pyramids. In the third S2- site, S2- is bonded to one Li1+ and three Cr+3.25+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with five SLi2Cr3 square pyramids, corners with four SLiCr3 trigonal pyramids, and edges with two SLi2Cr3 square pyramids. In the fourth S2- site, S2- is bonded to two Li1+ and three Cr+3.25+ atoms to form distorted SLi2Cr3 square pyramids that share corners with two SLi2Cr3 square pyramids, corners with five SLiCr3 trigonal pyramids, edges with two SLi2Cr3 square pyramids, and edges with two SLiCr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to one Li1+ and three Cr+3.25+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with five SLi2Cr3 square pyramids, corners with four equivalent SLiCr3 trigonal pyramids, and edges with two equivalent SLi2Cr3 square pyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CrS4 by Materials Project

Li4CrS4 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 CrS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent CrS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.90 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 CrS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one CrS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. 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 CrS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Cr4+ is bonded to four S2- atoms to form CrS4 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 Cr–S bond distances ranging from 2.19–2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Cr4+ atom to form distorted corner-sharing SLi5Cr pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CrS2)2 by Materials Project

Li(CrS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.18 Å) and two longer (2.27 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–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 Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CrS2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CrS2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗