Materials Data on Na5Cu7O13 by Materials Project

Abstract

Na5Cu7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with three NaO6 octahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with three NaO6 octahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.50 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with three NaO6 octahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. There are seven inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.85 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.85 Å. In the third Cu3+ site, Cu3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.92 Å. In the fourth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.84 Å. In the fifth Cu3+ site, Cu3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. In the sixth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.85 Å. In the seventh Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.87 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Cu2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the eighth O2- site, O2- is bonded to two Na1+ and two Cu3+ atoms to form distorted corner-sharing ONa2Cu2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu3+ atoms.