Materials Data on Na3Cu5O4 by Materials Project

Abstract

Na3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.99 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.43 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.88 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.89 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Cu1+ atoms to form distorted ONa4Cu2 octahedra that share a cornercorner with one ONa4Cu2 octahedra, corners with three equivalent ONa2Cu3 trigonal bipyramids, edges with three ONa4Cu2 octahedra, and an edgeedge with one ONa2Cu3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded to two Na1+ and three Cu1+ atoms to form a mixture of edge and corner-sharing ONa2Cu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–76°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded to four Na1+ and two Cu1+ atoms to form distorted ONa4Cu2 octahedra that share a cornercorner with one ONa4Cu2 octahedra, corners with two equivalent ONa2Cu3 trigonal bipyramids, and edges with three ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 9°.