Materials Data on Na5CuHO4 by Materials Project
Na5CuHO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.32–2.44 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.37 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Na–H bond lengths are 2.46 Å. There are a spread of Na–O bond distances ranging from 2.36–2.63 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO5 square pyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.37 Å) Na–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.91 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form a mixture of corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the second O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–61°. In the third O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom.