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All sourcesNASA NTRSDOE OSTI
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 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↗