Materials Data on LiCuS by Materials Project

Abstract

LiCuS is Matlockite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five equivalent S2- atoms to form distorted LiS5 square pyramids that share corners with four equivalent LiS5 square pyramids, corners with twelve equivalent CuS4 tetrahedra, edges with eight equivalent LiS5 square pyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.69 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent LiS5 square pyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent LiS5 square pyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.38–2.47 Å. S2- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Cu1+ atoms.