Materials Data on Na5CuSO2 by Materials Project

Abstract

Na5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. Both Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. Both Na–S bond lengths are 3.02 Å. Both Na–O bond lengths are 2.31 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. S2- is bonded to twelve Na1+ atoms to form SNa12 cuboctahedra that share corners with four equivalent SNa12 cuboctahedra, faces with four equivalent SNa12 cuboctahedra, and faces with eight equivalent ONa5Cu octahedra. O2- is bonded to five Na1+ and one Cu1+ atom to form ONa5Cu octahedra that share corners with six equivalent ONa5Cu octahedra and faces with four equivalent SNa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°.