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All sourcesNASA NTRSDOE OSTI
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 NaCuO by Materials Project

NaCuO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with twelve equivalent NaO4 tetrahedra, and edges with six equivalent CuO4 tetrahedra. All Na–O bond lengths are 2.32 Å. Cu1+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with twelve equivalent CuO4 tetrahedra, and edges with six equivalent NaO4 tetrahedra. All Cu–O bond lengths are 2.32 Å. O2- is bonded in a body-centered cubic geometry to four equivalent Na1+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗