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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CuS2 by Materials Project

Li2CuS2 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 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 2.44–2.52 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 2.43–2.53 Å. Cu2+ is bonded in a square co-planar geometry to four S2- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuS2 by Materials Project

Li2CuS2 crystallizes in the orthorhombic Pmm2 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 CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the fourth Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗