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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
CaLa3(CoO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.80 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.78 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.80 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.94–2.30 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.87–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, three La3+, and two Co+2.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–52°. In the second O2- site, O2- is bonded to one Ca2+, three La3+, and two Co+2.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. In the third O2- site, O2- is bonded to one Ca2+, four La3+, and one Co+2.50+ atom to form distorted OCaLa4Co octahedra that share corners with seventeen OCaLa4Co octahedra, edges with two equivalent OCa2La3Co octahedra, and faces with four OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three La3+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, three La3+, and one Co+2.50+ atom to form distorted OCa2La3Co octahedra that share corners with seventeen OCaLa4Co octahedra, edges with two equivalent OCaLa4Co octahedra, and faces with four OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°.
CaLa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ca–O bond lengths are 2.69 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All La–O bond lengths are 2.69 Å. Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent La3+, and two equivalent Co+3.50+ atoms.
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