Materials Data on NaCu3O2 by Materials Project

Abstract

NaCu3O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.96 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.88 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Cu1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and three Cu1+ atoms.