Materials Data on Na4Cu6O5 by Materials Project

Abstract

Na4Cu6O5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.75 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.90 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu1+ atoms. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Cu1+ atoms to form distorted face-sharing ONa3Cu3 octahedra.