Materials Data on Na4CuO3 by Materials Project

Abstract

Na4CuO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the third Na1+ site, Na1+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (2.02 Å) Na–O bond length. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 1.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.83–2.45 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.52–2.31 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 1.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.28–1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.70 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and one Cu2+ atom.