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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
NaCo2O4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one NaCo2O4 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra, edges with six equivalent CoO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.36 Å) and four longer (2.38 Å) Na–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.88–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.50+ atoms to form a mixture of edge, corner, and face-sharing ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.
NaCo2O4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three NaCo2O4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with nine CoO6 octahedra, edges with three equivalent CoO6 octahedra, edges with six equivalent NaO6 pentagonal pyramids, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are three shorter (2.35 Å) and three longer (2.42 Å) Na–O bond lengths. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are three shorter (1.93 Å) and three longer (2.11 Å) Co–O bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (1.94 Å) and three longer (2.08 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.50+ atoms to form edge-sharing ONa3Co3 octahedra.
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
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
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.
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.
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°.