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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(CoO2)3 by Materials Project

Na2(CoO2)3 crystallizes in the trigonal R-3c 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 three shorter (2.41 Å) and three longer (2.48 Å) Na–O bond lengths. 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 2.39–2.58 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 2.30–2.55 Å. There are four inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.94 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 2.02 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Co+3.33+ atoms to form distorted ONaCo3 trigonal pyramids that share corners with two equivalent ONa3Co3 octahedra, corners with four ONa2Co3 trigonal bipyramids, corners with four equivalent ONaCo3 trigonal pyramids, edges with three equivalent ONa3Co3 octahedra, and edges with two ONa2Co3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–40°. In the second O2- site, O2- is bonded to three Na1+ and three Co+3.33+ atoms to form distorted ONa3Co3 octahedra that share corners with three equivalent ONa3Co3 octahedra, corners with four ONa2Co3 trigonal bipyramids, corners with two equivalent ONaCo3 trigonal pyramids, edges with two equivalent ONa3Co3 octahedra, edges with four ONa2Co3 trigonal bipyramids, edges with three equivalent ONaCo3 trigonal pyramids, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two Na1+ and three Co+3.33+ atoms to form distorted ONa2Co3 trigonal bipyramids that share corners with two equivalent ONa3Co3 octahedra, corners with five ONa2Co3 trigonal bipyramids, corners with two equivalent ONaCo3 trigonal pyramids, edges with three equivalent ONa3Co3 octahedra, edges with four ONa2Co3 trigonal bipyramids, and an edgeedge with one ONaCo3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–49°. In the fourth O2- site, O2- is bonded to two Na1+ and three Co+3.33+ atoms to form distorted ONa2Co3 trigonal bipyramids that share corners with two equivalent ONa3Co3 octahedra, corners with five ONa2Co3 trigonal bipyramids, corners with two equivalent ONaCo3 trigonal pyramids, an edgeedge with one ONa3Co3 octahedra, edges with six ONa2Co3 trigonal bipyramids, and an edgeedge with one ONaCo3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 2.21–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the second Co+3.25+ site, Co+3.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.96 Å) Co–O bond length. In the third Co+3.25+ site, Co+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.98 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Co+3.25+ atoms. In the fourth O2- site, O2- is bonded to three Na1+ and two Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing ONa3Co2 square pyramids.

36 MATERIALS SCIENCE↗