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DOE OSTI2020

Materials Data on NaCuO2 by Materials Project

NaCuO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.33 Å) Na–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent 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 equivalent Na1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6CuO4 by Materials Project

Na6CuO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four NaO4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.36 Å) Na–O bond lengths. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with sixteen NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. All Cu–O bond lengths are 2.07 Å. O2- is bonded to six Na1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ONa6Cu pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuO2 by Materials Project

Na3CuO2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.24 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to five Na1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuO2 by Materials Project

Na3CuO2 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 in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.66 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuO2 by Materials Project

Na2CuO2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. All Na–O bond lengths are 2.33 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Na1+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–28°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu3O4 by Materials Project

NaCu3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded to two equivalent Na1+ and three equivalent Cu+2.33+ atoms to form a mixture of corner and edge-sharing ONa2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Cu7O13 by Materials Project

Na7Cu7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 trigonal bipyramids and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. There are seven inequivalent Cu+2.71+ sites. In the first Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.92 Å. In the second Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.93 Å. In the third Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. In the fifth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. In the sixth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.87 Å. In the seventh Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.87 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the second O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fifth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eighth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the tenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eleventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the twelfth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Cu3O4)2 by Materials Project

Na(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.30 Å. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. O2- is bonded to one Na1+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONaCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cu5O4 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuO3 by Materials Project

Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two 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 2.25–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Cu6O5 by Materials Project

Na4Cu6O5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two 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 2.30–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.75 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.90 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu1+ atoms. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Cu1+ atoms to form distorted face-sharing ONa3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuO2 by Materials Project

Na2CuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.78 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.43 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 2.31–2.88 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two CuO4 trigonal pyramids and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.21–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two CuO4 trigonal pyramids and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.24–2.37 Å. In the sixth 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 2.35–2.82 Å. In the seventh 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 2.31–2.58 Å. In the eighth 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 2.26–2.72 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two NaO4 trigonal pyramids, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.05 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two NaO4 trigonal pyramids, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.02 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form distorted ONa5Cu octahedra that share corners with four ONa5Cu octahedra and an edgeedge with one ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. In the second O2- site, O2- is bonded to four Na1+ and two Cu2+ atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 33–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded to five Na1+ and one Cu2+ atom to form distorted corner-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu3O4 by Materials Project

NaCu3O4 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six CuO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (2.35 Å) and two longer (2.41 Å) Na–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Cu–O bond distances ranging from 1.92–2.19 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (1.95 Å) and two longer (2.49 Å) Cu–O bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Cu–O bond distances ranging from 2.01–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+ and five Cu+2.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and four Cu+2.33+ atoms to form a mixture of corner and edge-sharing ONa2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 6–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(CuO3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Cu2O7 by Materials Project

Na9Cu2O7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, an edgeedge with one CuO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the second 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 2.36–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.79 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and faces with three equivalent NaO5 trigonal bipyramids. There are three shorter (2.36 Å) and three longer (2.59 Å) Na–O bond lengths. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NaO5 trigonal bipyramids, and edges with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (1.92 Å) and one longer (2.11 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu+2.50+ atom. In the second O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded in a distorted pentagonal bipyramidal geometry to six Na1+ and one Cu+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14Cu2O9 by Materials Project

Na14Cu2O9 crystallizes in the trigonal P-3 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 NaO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent CuO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Na–O bond lengths. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with six NaO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.10 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ONa6Cu pentagonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six equivalent Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a body-centered cubic geometry to eight Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6CuO4 by Materials Project

Na6CuO4 is alpha Pu-derived structured and crystallizes in the monoclinic Cc 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 2.36–2.66 Å. In the second 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 2.33–2.75 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 2.37–2.80 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.83 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with six NaO4 trigonal pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four NaO4 trigonal pyramids and edges with two NaO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Cu2O7 by Materials Project

Na8Cu2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight 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 2.26–2.43 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two NaO4 tetrahedra, corners with four CuO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one CuO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with seven NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, edges with four CuO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Na–O bond distances ranging from 2.46–2.68 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three CuO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, edges with two equivalent CuO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two CuO4 tetrahedra, corners with three NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of Na–O bond distances ranging from 2.23–2.42 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, corners with four CuO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–91°. There are a spread of Na–O bond distances ranging from 2.26–2.39 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with two CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one CuO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with four NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, edges with two equivalent NaO5 square pyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.87–2.01 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗