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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 Na4(CoO2)7 by Materials Project

Na4(CoO2)7 crystallizes in the hexagonal P6_3/m 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 equivalent O2- atoms. All Na–O bond lengths are 2.43 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 2.31–2.62 Å. There are two inequivalent Co+3.43+ sites. In the first Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the second Co+3.43+ site, Co+3.43+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Co+3.43+ atoms to form distorted ONa2Co3 trigonal bipyramids that share corners with two equivalent ONa3Co3 octahedra, corners with three equivalent ONa2Co3 trigonal bipyramids, corners with four equivalent ONaCo3 trigonal pyramids, an edgeedge with one ONa3Co3 octahedra, edges with five equivalent ONa2Co3 trigonal bipyramids, and edges with two equivalent ONaCo3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.43+ atoms to form distorted ONa3Co3 octahedra that share corners with six equivalent ONa2Co3 trigonal bipyramids, corners with three equivalent ONaCo3 trigonal pyramids, edges with three equivalent ONa2Co3 trigonal bipyramids, edges with six equivalent ONaCo3 trigonal pyramids, and a faceface with one ONa3Co3 octahedra. In the third O2- site, O2- is bonded to one Na1+ and three equivalent Co+3.43+ atoms to form distorted ONaCo3 trigonal pyramids that share a cornercorner with one ONa3Co3 octahedra, corners with four equivalent ONa2Co3 trigonal bipyramids, corners with five equivalent ONaCo3 trigonal pyramids, edges with two equivalent ONa3Co3 octahedra, edges with two equivalent ONa2Co3 trigonal bipyramids, and an edgeedge with one ONaCo3 trigonal pyramid. The corner-sharing octahedral tilt angles are 44°.

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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 Na8CoO6 by Materials Project

Na8CoO6 crystallizes in the hexagonal P6_3cm 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 NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.43 Å) Na–O bond lengths. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three equivalent NaO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co4+ atom to form ONa4Co trigonal bipyramids that share corners with two equivalent ONa7 pentagonal bipyramids, corners with six equivalent ONa4Co trigonal bipyramids, and edges with two equivalent ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three equivalent ONa4Co trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three equivalent ONa4Co trigonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co4+ atom.

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Materials Data on Na3CoO3 by Materials Project

Na3CoO3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six 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 2.21–2.92 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 2.25–2.88 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 2.30–2.35 Å. In the fourth 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 2.21–2.91 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 2.26–2.89 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 2.29–2.35 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. In the second Co3+ site, Co3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom.

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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 Na6CoO4 by Materials Project

Na6CoO4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with nine equivalent NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Na–O bond lengths. In the second 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 2.28–2.74 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.36 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms.

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Materials Data on Na8Co5O14 by Materials Project

Na8Co5O14 is Krennerite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two NaO6 octahedra, edges with three CoO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Na–O bond distances ranging from 2.27–2.58 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 2.30–2.40 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 2.28–2.49 Å. In the fourth 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 2.27–2.61 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with three CoO6 octahedra, edges with three CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–26°. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two CoO6 octahedra, edges with four CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with two CoO6 octahedra, edges with three CoO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Na–O bond distances ranging from 2.29–2.46 Å. There are five inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three NaO6 octahedra, edges with three NaO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Co–O bond distances ranging from 1.79–2.07 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two NaO6 octahedra, edges with three CoO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Co–O bond distances ranging from 1.76–2.08 Å. In the third Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.46 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Co–O bond distances ranging from 1.78–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co4+ atom to form distorted ONa4Co trigonal bipyramids that share corners with four OCo6 octahedra, a cornercorner with one ONa3Co2 square pyramid, a cornercorner with one ONa3Co2 trigonal bipyramid, edges with two ONa5Co octahedra, and edges with two ONa4Co trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–27°. In the second O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form distorted ONa4Co2 octahedra that share corners with three ONa5Co octahedra, a cornercorner with one ONa4Co trigonal bipyramid, edges with two OCo6 octahedra, edges with two equivalent ONa3Co2 square pyramids, and edges with three ONa4Co trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–17°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and two Co4+ atoms to form distorted ONa3Co2 trigonal bipyramids that share a cornercorner with one ONa5Co octahedra, a cornercorner with one ONa3Co2 square pyramid, corners with two ONa4Co trigonal bipyramids, edges with four OCo6 octahedra, an edgeedge with one ONa3Co2 square pyramid, and an edgeedge with one ONa4Co trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded to six Co4+ atoms to form distorted OCo6 octahedra that share corners with three ONa5Co octahedra, a cornercorner with one ONa4Co trigonal bipyramid, edges with three OCo6 octahedra, an edgeedge with one ONa3Co2 square pyramid, and an edgeedge with one ONa3Co2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to five Na1+ and one Co4+ atom to form distorted ONa5Co octahedra that share corners with four OCo6 octahedra, corners with two ONa4Co trigonal bipyramids, edges with three ONa5Co octahedra, an edgeedge with one ONa3Co2 square pyramid, and an edgeedge with one ONa4Co trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–17°. In the tenth O2- site, O2- is bonded to three Na1+ and two Co4+ atoms to form distorted ONa3Co2 square pyramids that share a cornercorner with one ONa4Co2 octahedra, a cornercorner with one ONa3Co2 square pyramid, corners with two ONa4Co trigonal bipyramids, edges with six OCo6 octahedra, and an edgeedge with one ONa3Co2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 13°. In the eleventh O2- site, O2- is bonded to five Na1+ and one Co4+ atom to form distorted ONa5Co octahedra that share corners with two OCo6 octahedra, a cornercorner with one ONa4Co trigonal bipyramid, edges with four ONa5Co octahedra, an edgeedge with one ONa3Co2 square pyramid, and an edgeedge with one ONa3Co2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Co4+ atoms. In the fourteenth O2- site, O2- is bonded to four Na1+ and two Co4+ atoms to form distorted ONa4Co2 octahedra that share corners with three OCo6 octahedra, a cornercorner with one ONa3Co2 square pyramid, edges with four OCo6 octahedra, and an edgeedge with one ONa3Co2 square pyramid. The corner-sharing octahedra tilt angles range from 5–15°.

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 in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 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 2.42–3.00 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 2.24–2.63 Å. Co3+ is bonded to four O2- atoms to form edge-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. There are three 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 3-coordinate geometry to five 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaCo11O17 by Materials Project

NaCo11O17 is beta indium sulfide-derived structured and 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 in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. There are sixteen inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the seventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the thirteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.80 Å) and three longer (1.82 Å) Co–O bond length. In the fifteenth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the seventh O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Co3+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the thirteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å. In the sixteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.93 Å. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the twenty-third O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å.

36 MATERIALS SCIENCE↗

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 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.60 Å. In the second 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 2.32–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.97 Å. Co3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.77 Å) and one longer (1.79 Å) Co–O bond length. There are three 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 six Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Co3+ atom.

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↗