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DOE OSTI2020

Materials Data on VAgO3 by Materials Project

AgVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with seven AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with eight equivalent VO4 tetrahedra and edges with three equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.46–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with five AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VAgO3 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 VAgO3 by Materials Project

AgVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with seven AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with eight equivalent VO4 tetrahedra and edges with three equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.25–3.08 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with five AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.30–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗