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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VAg3O4 by Materials Project

Ag3VO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.78 Å) V–O bond length. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.60 Å. In the second Ag1+ site, Ag1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.50 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+ and three Ag1+ atoms to form distorted corner-sharing OVAg3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Ag2O11 by Materials Project

Ag2V4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.51 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.31 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two V5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAg3O4 by Materials Project

Ag3VO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with twelve AgO4 tetrahedra. All V–O bond lengths are 1.76 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent O2- atoms to form AgO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight AgO4 tetrahedra. All Ag–O bond lengths are 2.35 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent O2- atoms to form distorted AgO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent AgO4 tetrahedra. All Ag–O bond lengths are 2.37 Å. O2- is bonded in a 4-coordinate geometry to one V5+ and three Ag1+ atoms.

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 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 V4(AgO4)3 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 V(AgO)4 by Materials Project

AgAg3VO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. V4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.39 Å. O2- is bonded to one V4+ and three equivalent Ag1+ atoms to form distorted corner-sharing OVAg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V18Ag7O48 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

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↗
DOE OSTI2020

Materials Data on V12Ag5O32 by Materials Project

V12Ag5O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent V+4.92+ sites. In the first V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. In the second V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the third V+4.92+ site, V+4.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. In the fourth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.28 Å. In the fifth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.28 Å. In the sixth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.31 Å. In the seventh V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.40 Å. In the eighth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.37 Å. In the ninth V+4.92+ site, V+4.92+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.41 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.46–2.54 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.45–2.55 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.46–2.53 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.77 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.92+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.92+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.92+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.92+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V+4.92+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.92+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.92+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.92+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four V+4.92+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two equivalent Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two equivalent Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two Ag1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two equivalent Ag1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and three Ag1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.92+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗