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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VOF3 by Materials Project

VOF3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one VOF3 sheet oriented in the (-1, 0, 1) direction. V5+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.47 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent V5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VOF3 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 VOF3 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 VOF3 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 VOF3 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 V6O5F19 by Materials Project

(VOF3)4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V2OF7 sheet oriented in the (0, 0, 1) direction and two VOF3 sheets oriented in the (0, 0, 1) direction. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.63 Å. There are a spread of V–F bond distances ranging from 1.76–1.97 Å. In the second V+4.83+ site, V+4.83+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.13 Å. There are a spread of V–F bond distances ranging from 1.77–2.04 Å. O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In each VOF3 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.65 Å) and one longer (2.15 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.38 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.64 Å) and one longer (2.07 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two V+4.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3OF11 by Materials Project

(VF4)2VOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two VF4 sheets oriented in the (0, 0, 1) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VOF3 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.62 Å) and one longer (2.16 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.80–2.09 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.63 Å. There are a spread of V–F bond distances ranging from 1.77–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms.

36 MATERIALS SCIENCE↗