Materials Data on Na3CuO2 by Materials Project

Na3CuO2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.24 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to five Na1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–22°.