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DOE OSTI2020

Materials Data on V2OF7 by Materials Project

V2OF7 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one V2OF7 ribbon oriented in the (0, 1, 1) direction. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.30 Å. There are a spread of V–F bond distances ranging from 1.77–2.43 Å. In the second V+4.50+ site, V+4.50+ is bonded in a distorted single-bond geometry to five F1- atoms. There are a spread of V–F bond distances ranging from 1.04–2.51 Å. O2- is bonded in a 1-coordinate geometry to one V+4.50+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two V+4.50+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one V+4.50+ atom. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two V+4.50+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two V+4.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2OF7 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 V3OF11 by Materials Project

VF4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In one of the V2OF7 sheets, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. The V–O bond length is 1.62 Å. There are a spread of V–F bond distances ranging from 1.84–1.98 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 27–32°. There are a spread of V–F bond distances ranging from 1.76–2.00 Å. O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. 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 one of the V2OF7 sheets, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 2.06 Å. There are a spread of V–F bond distances ranging from 1.77–2.00 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.77–2.22 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. There are seven 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 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 bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the 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 30–31°. There are a spread of V–F bond distances ranging from 1.77–1.97 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 30–31°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. 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 single-bond geometry to one V+4.33+ atom. 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 bent 150 degrees geometry to two V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom.

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 to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. The V–O bond length is 2.06 Å. There are a spread of V–F bond distances ranging from 1.77–2.07 Å. In the second V+4.83+ site, V+4.83+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.77–2.22 Å. O2- is bonded in a distorted bent 150 degrees 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 distorted bent 150 degrees geometry to two V+4.83+ atoms. 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 bent 150 degrees geometry to two V+4.83+ atoms. 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, V+4.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.62 Å) and one longer (2.32 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent 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. The F–V bond length is 1.77 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.78 Å. 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 bent 150 degrees geometry to two equivalent V+4.83+ atoms.

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 VOF3 ribbon oriented in the (1, 1, 0) direction; one V2OF7 sheet oriented in the (0, 0, 1) direction; and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ atom. The O–V bond length is 1.61 Å. 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 bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.78 Å. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.77 Å. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.83+ atoms. 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 1.64 Å. There are a spread of V–F bond distances ranging from 1.76–1.94 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 2.18 Å. There are a spread of V–F bond distances ranging from 1.77–1.99 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.83+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.83+ atoms. 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 bent 150 degrees geometry to two V+4.83+ atoms. 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 the 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 (1.66 Å) and one longer (2.13 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.27 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 (1.65 Å) and one longer (2.02 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.83 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 2-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 bent 150 degrees geometry to two V+4.83+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3OF11 by Materials Project

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

VF4V2OF7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In each V2OF7 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.77–2.22 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 2.06 Å. There are a spread of V–F bond distances ranging from 1.77–2.01 Å. O2- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. 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 single-bond geometry to one V+4.33+ atom. 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 bent 150 degrees geometry to two V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the VF4 sheet, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.77 Å) and four longer (1.97 Å) V–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. 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 single-bond geometry to one V+4.33+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms.

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 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 1.77–2.05 Å. In the second 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 1.64 Å. There are a spread of V–F bond distances ranging from 1.76–1.98 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 distorted 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 bent 150 degrees geometry to two V+4.83+ atoms. 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 (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.36 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 (1.65 Å) and one longer (2.06 Å) V–O bond length. There is two shorter (1.77 Å) and one longer (1.81 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees 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 distorted single-bond geometry to two V+4.83+ atoms. 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 single-bond geometry to one V+4.83+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3OF11 by Materials Project

VF4V2OF7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In each V2OF7 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 27–32°. There are a spread of V–F bond distances ranging from 1.75–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. The V–O bond length is 1.62 Å. There are a spread of V–F bond distances ranging from 1.84–1.96 Å. O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. 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 single-bond geometry to one V+4.33+ atom. 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 bent 150 degrees geometry to two V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VF4 sheet, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.77 Å) and four longer (1.96 Å) V–F bond length. There are four 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 equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.77 Å.

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 VOF3 ribbon oriented in the (1, 1, 0) direction; one V2OF7 sheet oriented in the (0, 0, 1) direction; and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V+4.83+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There is two shorter (1.77 Å) and two longer (1.96 Å) V–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. The O–V bond length is 1.61 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent 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. The F–V bond length is 1.77 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.83+ atom. The F–V bond length is 1.77 Å. 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 bent 150 degrees geometry to two equivalent V+4.83+ atoms. In the V2OF7 sheet, there are two inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The V–O bond length is 2.18 Å. There are a spread of V–F bond distances ranging from 1.77–2.00 Å. In the second V+4.83+ site, V+4.83+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–35°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.76–1.94 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 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 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 bent 150 degrees geometry to two V+4.83+ atoms. In the VOF3 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 two O2- and three F1- atoms. There is one shorter (1.65 Å) and one longer (2.05 Å) V–O bond length. There is two shorter (1.77 Å) and one longer (1.82 Å) V–F bond length. In the second 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 (2.20 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.83+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.83+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond 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 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 single-bond geometry to one V+4.83+ atom.

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