Materials Data on Na2CuO2 by Materials Project

Abstract

Na2CuO2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.02 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Cu2+ atoms to form edge-sharing ONa4Cu2 octahedra.