Materials Data on Li5CuSO2 by Materials Project

Abstract

Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Li–S bond lengths are 2.73 Å. Both Li–O bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- and two equivalent O2- atoms. Both Li–S bond lengths are 2.59 Å. Both Li–O bond lengths are 1.96 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. S2- is bonded to twelve Li1+ atoms to form SLi12 cuboctahedra that share corners with four equivalent SLi12 cuboctahedra, faces with four equivalent SLi12 cuboctahedra, and faces with eight equivalent OLi5Cu octahedra. O2- is bonded to five Li1+ and one Cu1+ atom to form OLi5Cu octahedra that share corners with six equivalent OLi5Cu octahedra and faces with four equivalent SLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.