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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(CoO2)2 by Materials Project

Y(CoO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.13 Å) and one longer (2.18 Å) Y–O bond lengths. 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 CoO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CoO6 octahedra. There are four shorter (1.98 Å) and two longer (2.04 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCo3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCo3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCoO3 by Materials Project

YCoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.30 Å) and two longer (2.80 Å) Y–O bond lengths. Co3+ is bonded to five O2- atoms to form corner-sharing CoO5 trigonal bipyramids. There is two shorter (1.86 Å) and three longer (2.10 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Co3+ atom to form a mixture of edge and corner-sharing OY3Co tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CoO2)2 by Materials Project

Y(CoO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Co2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCoO3 by Materials Project

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

36 MATERIALS SCIENCE↗