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DOE OSTI2020

Materials Data on Na(CuO)2 by Materials Project

NaCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are two shorter (2.32 Å) and three longer (2.39 Å) Na–O bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Cu+1.50+ atoms to form ONa3Cu3 octahedra that share corners with seven equivalent ONa2Cu3 square pyramids, edges with four equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Cu+1.50+ atoms to form ONa2Cu3 square pyramids that share corners with seven equivalent ONa3Cu3 octahedra, edges with two equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 0–76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8(CuO2)5 by Materials Project

Na8Cu5O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 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 2.33–2.60 Å. In the third 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 2.35–2.46 Å. In the fourth 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 2.31–2.70 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Cu+2.40+ atoms to form ONa4Cu2 octahedra that share corners with four equivalent ONa3Cu2 trigonal bipyramids, edges with two equivalent ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded to four Na1+ and two Cu+2.40+ atoms to form distorted ONa4Cu2 octahedra that share corners with four ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two ONa3Cu2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Na1+ and two Cu+2.40+ atoms to form ONa3Cu2 trigonal bipyramids that share corners with four ONa4Cu2 octahedra, a cornercorner with one ONa3Cu2 trigonal bipyramid, an edgeedge with one ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–50°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu+2.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.40+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and two Cu+2.40+ atoms to form distorted ONa3Cu2 trigonal bipyramids that share corners with two equivalent ONa4Cu2 octahedra, corners with three ONa3Cu2 trigonal bipyramids, edges with two ONa4Cu2 octahedra, and edges with two equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(CuO2)2 by Materials Project

Na3Cu2O4 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 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 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 2.29–2.68 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 2.33–2.44 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.91 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.50+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form distorted ONa4Cu2 trigonal bipyramids that share a cornercorner with one ONa4Cu2 octahedra, corners with two equivalent ONa4Cu2 trigonal bipyramids, edges with three equivalent ONa4Cu2 octahedra, and edges with three equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2O3 by Materials Project

NaCu2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Cu–O bond distances ranging from 2.03–2.12 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (1.90 Å) and two longer (2.62 Å) Cu–O bond lengths. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (1.89 Å) and four longer (2.24 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and four Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuO2 by Materials Project

NaCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.36 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Cu–O bond lengths are 2.05 Å. O2- is bonded to three equivalent Na1+ and three equivalent Cu3+ atoms to form a mixture of corner and edge-sharing ONa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuO by Materials Project

NaCuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Na–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to four equivalent Na1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing ONa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuO2 by Materials Project

Na3CuO2 crystallizes in the orthorhombic Ibam 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 a mixture of edge and corner-sharing NaO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.50 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.41 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCuO2 by Materials Project

NaCuO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.48 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 2.29–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.86 Å) Cu–O bond length. 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 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 trigonal bipyramids. 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 three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(CuO2)2 by Materials Project

Na3Cu2O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–O bond distances ranging from 2.26–2.35 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with four equivalent NaO4 tetrahedra. There are four shorter (2.34 Å) and two longer (2.84 Å) Na–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 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 Cu+2.50+ atoms. In the second O2- site, O2- is bonded to three Na1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing ONa3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuO2 by Materials Project

Na2CuO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.34–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5CuO4 by Materials Project

Na5CuO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Na–O bond lengths. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2O3 by Materials Project

NaCu2O3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.70 Å) Na–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.89 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Cu+2.50+ atoms to form a mixture of corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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 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 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 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 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↗