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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2Cu(HO)4 by Materials Project

Na2Cu(OH)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.31 Å. There are a spread of Na–O bond distances ranging from 2.26–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.51–2.61 Å. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cu2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Cu(HO2)2 by Materials Project

Na5Cu(HO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu1+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form corner-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2H3O10 by Materials Project

NaCu2H3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.40 Å) and two longer (2.90 Å) Na–O bond lengths. Cu is bonded to six O atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.30 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.38 Å. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Cu and two H atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Cu, and one O atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗