Materials Data on NaCu2O3 by Materials Project

Abstract

NaCu2O3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.70 Å) Na–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.89 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Cu+2.50+ atoms to form a mixture of corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.