Materials Data on Na3CuO2 by Materials Project

Abstract

Na3CuO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.57 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.54 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.58 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.81 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom.