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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2Co2O3 by Materials Project

Na2Co2O3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Co2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Co2+ atoms to form corner-sharing ONa4Co2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Co2O3 by Materials Project

Na2Co2O3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.32–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight CoO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with four CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.60 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six CoO4 tetrahedra, edges with five NaO6 octahedra, and edges with six CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three NaO6 octahedra, corners with five CoO4 tetrahedra, edges with three NaO6 octahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Co–O bond distances ranging from 1.98–2.04 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four NaO6 octahedra, corners with three equivalent CoO4 tetrahedra, edges with two NaO6 octahedra, and edges with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Co–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Co2+ atoms. In the second O2- site, O2- is bonded to three Na1+ and three Co2+ atoms to form a mixture of distorted edge and corner-sharing ONa3Co3 pentagonal pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co2+ atoms.

36 MATERIALS SCIENCE↗