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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
YbBaCo4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.45 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve CoO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.31–2.37 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.91–2.04 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the third Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Co–O bond distances ranging from 1.94–2.02 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Co–O bond distances ranging from 1.85–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the second O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the third O2- site, O2- is bonded to one Ba2+, one Yb3+, and two Co+2.25+ atoms to form distorted corner-sharing OBaYbCo2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, and two Co+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Co+2.25+ atoms to form corner-sharing OCo4 tetrahedra.
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