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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
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 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.
Na3(CoO2)4 crystallizes in the monoclinic C2/m 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 octahedra that share corners with six equivalent CoO6 octahedra, edges with four NaO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Na–O bond distances ranging from 2.38–2.42 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (2.36 Å) and four longer (2.41 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 CoO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four NaO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Co–O bond distances ranging from 1.99–2.08 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 six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (2.03 Å) and four longer (2.04 Å) Co–O bond lengths. In the third Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six NaO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.87 Å) and four longer (2.00 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Co+3.25+ atoms to form ONa3Co3 octahedra that share corners with six equivalent ONa3Co3 octahedra and edges with twelve ONa2Co3 square pyramids. The corner-sharing octahedral tilt angles are 0°. 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 two equivalent Na1+ and three Co+3.25+ atoms to form distorted ONa2Co3 square pyramids that share corners with nine ONa2Co3 square pyramids, edges with four equivalent ONa3Co3 octahedra, and edges with four equivalent ONa2Co3 square pyramids.
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°.