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DOE OSTI2020

Materials Data on VAsO5 by Materials Project

VOAsO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.86 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent VO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.64–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VAsO5 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 VAsO5 by Materials Project

VOAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two VOAsO4 sheets oriented in the (0, 1, 0) direction. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As5+ 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 bent 120 degrees geometry to one V5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom.

36 MATERIALS SCIENCE↗