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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2CoO6 by Materials Project

CoV2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.11 Å. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are two shorter (1.97 Å) and four longer (2.21 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2CoO6 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↗
DOE OSTI2020

Materials Data on V2CoO6 by Materials Project

CoV2O6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoV2O6 sheet oriented in the (0, 0, 1) direction. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.98 Å. Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2CoO6 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↗