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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3CoO3 by Materials Project

Na3CoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. In the third 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 2.32–2.46 Å. Co3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co3+ atom to form a mixture of corner and edge-sharing ONa4Co trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na8Co2O7 by Materials Project

Na8Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with four CoO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and edges with two NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 93°. There are a spread of Na–O bond distances ranging from 2.27–2.40 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 2.32–2.64 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with five NaO4 tetrahedra, edges with two NaO4 tetrahedra, edges with four CoO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Na–O bond distances ranging from 2.43–2.63 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three NaO4 tetrahedra, corners with three CoO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–55°. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. In the fifth 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 2.31–2.76 Å. In the sixth 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 2.23–2.51 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with four CoO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–92°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with five NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with six NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two equivalent NaO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with five NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share a cornercorner with one ONa5Co octahedra, a cornercorner with one ONa6Co pentagonal bipyramid, and edges with four ONa5Co octahedra. The corner-sharing octahedral tilt angles are 63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share corners with two ONa5Co octahedra, edges with two ONa5Co octahedra, and edges with two equivalent ONa6Co pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–63°. 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 to five Na1+ and one Co3+ atom to form distorted ONa5Co octahedra that share a cornercorner with one ONa5Co octahedra, a cornercorner with one ONa6Co pentagonal bipyramid, edges with two equivalent ONa5Co octahedra, and edges with two equivalent ONa6Co pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. 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 to six Na1+ and one Co3+ atom to form distorted ONa6Co pentagonal bipyramids that share corners with two ONa5Co octahedra, edges with four ONa5Co octahedra, and an edgeedge with one ONa6Co pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–32°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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°.

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↗

DOE OSTI2020

Materials Data on Na11(CoO2)13 by Materials Project

Na11(CoO2)13 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five 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 2.36–2.47 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 2.37–2.47 Å. In the third 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 2.36–2.51 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.43 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.38 Å) and three longer (2.39 Å) Na–O bond lengths. There are six inequivalent Co+3.15+ sites. In the first Co+3.15+ site, Co+3.15+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six CoO6 octahedra and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the second Co+3.15+ site, Co+3.15+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.06 Å. In the third Co+3.15+ site, Co+3.15+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.91 Å. In the fourth Co+3.15+ site, Co+3.15+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the fifth Co+3.15+ site, Co+3.15+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six CoO6 octahedra and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.96–2.08 Å. In the sixth Co+3.15+ site, Co+3.15+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with five ONa3Co3 octahedra, corners with two ONa2Co3 square pyramids, corners with two ONa2Co3 trigonal bipyramids, edges with six ONa3Co3 octahedra, edges with two equivalent ONa2Co3 square pyramids, an edgeedge with one ONa2Co3 trigonal bipyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. In the second O2- site, O2- is bonded to three Na1+ and three Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with five ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with two ONa2Co3 trigonal bipyramids, edges with five ONa3Co3 octahedra, edges with three equivalent ONa2Co3 square pyramids, an edgeedge with one ONa2Co3 trigonal bipyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. In the third O2- site, O2- is bonded to three Na1+ and three Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with five ONa3Co3 octahedra, corners with two ONa2Co3 square pyramids, corners with two ONa2Co3 trigonal bipyramids, edges with six ONa3Co3 octahedra, edges with two equivalent ONa2Co3 square pyramids, an edgeedge with one ONa2Co3 trigonal bipyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the fourth O2- site, O2- is bonded to two Na1+ and three Co+3.15+ atoms to form distorted ONa2Co3 trigonal bipyramids that share corners with four ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with three ONa2Co3 trigonal bipyramids, edges with two ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and edges with five ONa2Co3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–40°. In the fifth O2- site, O2- is bonded to two Na1+ and three Co+3.15+ atoms to form ONa2Co3 square pyramids that share corners with five ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with two equivalent ONa2Co3 trigonal bipyramids, edges with six ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and an edgeedge with one ONa2Co3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–42°. In the sixth O2- site, O2- is bonded to two Na1+ and three Co+3.15+ atoms to form ONa2Co3 square pyramids that share corners with five ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with two equivalent ONa2Co3 trigonal bipyramids, edges with six ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and an edgeedge with one ONa2Co3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–43°. In the seventh O2- site, O2- is bonded to three Na1+ and three Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with five ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with two ONa2Co3 trigonal bipyramids, edges with five ONa3Co3 octahedra, edges with three equivalent ONa2Co3 square pyramids, an edgeedge with one ONa2Co3 trigonal bipyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the eighth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, edges with six ONa3Co3 octahedra, edges with three equivalent ONa2Co3 square pyramids, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–45°. In the ninth O2- site, O2- is bonded to two Na1+ and three Co+3.15+ atoms to form distorted ONa2Co3 trigonal bipyramids that share corners with four ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, corners with three ONa2Co3 trigonal bipyramids, edges with two ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and edges with five ONa2Co3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–39°. In the tenth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.15+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, edges with six ONa3Co3 octahedra, edges with three equivalent ONa2Co3 square pyramids, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–45°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na(CoO2)3 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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na2(CoO2)3 by Materials Project

(Na2Co3O5)2O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na2Co3O5 framework. In the Na2Co3O5 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. In the third 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 2.39–2.83 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–1.82 Å. In the second Co+3.33+ site, Co+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent Co+3.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaCo2O3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Results for “Co-Na-O”

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