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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na5CoO4 by Materials Project

Na5CoO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three 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 2.32–2.71 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with six NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight NaO4 tetrahedra and edges with two equivalent NaO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted corner and edge-sharing ONa5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 69–71°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to seven Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of corner and edge-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 40–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5CoO4 by Materials Project

Na5CoO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five 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 CoO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with six NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with ten NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.87–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing ONa5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–61°. In the fourth O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra.

36 MATERIALS SCIENCE↗