Results for “Li6CuS4”

DOE OSTI2020

Materials Data on Li6CuS4 by Materials Project

Li6CuS4 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 CuS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.50 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 CuS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.42 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. S2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Materials Data on Li6CuS4 by Materials Project

Li6CuS4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are three shorter (2.46 Å) and two longer (2.95 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with six equivalent LiS5 square pyramids, corners with three equivalent LiS4 tetrahedra, edges with three equivalent LiS5 square pyramids, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS5 square pyramids, corners with seven equivalent LiS4 tetrahedra, and edges with three equivalent LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.39–2.48 Å. Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.25 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Cu2+ atom to form distorted edge-sharing SLi6Cu pentagonal bipyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗