Materials Data on Na7(CuO3)2 by Materials Project

Abstract

Na7(CuO3)2 crystallizes in the monoclinic C2/c 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 edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.42 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.36 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.67 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.34 Å) and two longer (2.40 Å) Na–O bond lengths. Cu+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu+2.50+ atom to form a mixture of distorted face, edge, and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 49–58°. In the second O2- site, O2- is bonded to five Na1+ and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 39–60°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu+2.50+ atom.