Search NASA⌕ Search

SEARCH · Search NASA

Results for “Li3CuS2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

3 records
All sourcesNASA NTRSDOE OSTI
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 Li3CuS2 by Materials Project

Li3CuS2 is Fluorite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with twelve equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with twelve equivalent LiS4 tetrahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.48 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to six equivalent Li1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗