Materials Data on Na3CuO2 by Materials Project

Abstract

Na3CuO2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.41 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom.