Materials Data on NaCuO2 by Materials Project

Abstract

NaCuO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the second 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 2.29–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.86 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.