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DOE OSTI2020

Materials Data on Na4CoO3 by Materials Project

Na4CoO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.31 Å. Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 44–57°. In the second O2- site, O2- is bonded to five Na1+ and one Co2+ atom to form a mixture of edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 44–61°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co2+ atom.

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Materials Data on NaCoO2 by Materials Project

NaCoO2 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 distorted NaO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.34 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Co–O bond lengths are 1.96 Å. O2- is bonded to three equivalent Na1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing ONa3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Na7(CoO3)2 by Materials Project

Na7(CoO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.37 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 2.45–2.70 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.36 Å) and two longer (2.44 Å) Na–O bond lengths. Co+2.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co+2.50+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 40–60°. In the second O2- site, O2- is bonded to five Na1+ and one Co+2.50+ atom to form a mixture of distorted edge, face, and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 50–58°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co+2.50+ atom.

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Materials Data on Na(CoO2)3 by Materials Project

Na(CoO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.75–2.21 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–71°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.86–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Co+3.67+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form distorted corner-sharing ONaCo3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form distorted corner-sharing ONaCo3 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co+3.67+, and one O2- atom.

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Materials Data on Na3(CoO2)4 by Materials Project

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Materials Data on Na(CoO2)3 by Materials Project

Na(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.50 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Co–O bond distances ranging from 1.88–2.21 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms.

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Materials Data on Na3(CoO2)4 by Materials Project

Na3(CoO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.37 Å) and two longer (2.40 Å) Na–O bond lengths. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.03 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with three equivalent ONa3Co3 octahedra, corners with six ONa2Co3 square pyramids, edges with three equivalent ONa3Co3 octahedra, and edges with five ONa2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to two Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with nine ONa2Co3 square pyramids, edges with four equivalent ONa3Co3 octahedra, and edges with four ONa2Co3 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and three Co+3.25+ atoms to form distorted ONa3Co3 octahedra that share corners with three equivalent ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, an edgeedge with one ONa3Co3 octahedra, and edges with eleven ONa2Co3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with nine ONa2Co3 square pyramids, edges with four equivalent ONa3Co3 octahedra, and edges with four ONa2Co3 square pyramids.

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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.

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Materials Data on Na7Co3O8 by Materials Project

Na7Co3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with seven NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two equivalent NaO6 octahedra, an edgeedge with one CoO4 tetrahedra, edges with two equivalent NaO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, edges with three CoO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three NaO6 octahedra, corners with two CoO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–79°. There are a spread of Na–O bond distances ranging from 2.23–2.35 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.05 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.97 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and edges with three CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one CoO4 tetrahedra, edges with three NaO6 octahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three NaO6 octahedra, corners with two CoO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 1.79–2.02 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, a cornercorner with one CoO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two Co3+ atoms.

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Materials Data on Na2CoO3 by Materials Project

Na2CoO3 is High Pressure (4-7GPa) Tellurium-derived 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.60 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are two shorter (2.24 Å) and four longer (2.48 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.29–2.33 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.89–2.05 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co4+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.

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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.

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Materials Data on Na3(CoO2)4 by Materials Project

Na3(CoO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six CoO6 octahedra, edges with six CoO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.38–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.95–2.10 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Co+3.25+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, edges with six ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three Co+3.25+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, edges with six ONa3Co3 octahedra, edges with two equivalent ONa2Co3 square pyramids, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.25+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with three equivalent ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, edges with three ONa3Co3 octahedra, and edges with three equivalent ONa2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

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Materials Data on Na2CoO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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Materials Data on NaCo2O3 by Materials Project

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Materials Data on Na3CoO3 by Materials Project

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Materials Data on Na3(CoO2)5 by Materials Project

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Materials Data on Na2CoO3 by Materials Project

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Materials Data on Na(CoO2)3 by Materials Project

Na(CoO2)3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.45 Å) and two longer (2.47 Å) Na–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Co–O bond length. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaCo3 trigonal pyramids.

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