SEARCH · Engineering Papers

Results for “F-O-V”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5

All sources NASA NTRS DOE 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 VOF2 by Materials Project

VOF2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is one shorter (1.66 Å) and one longer (2.19 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–1.98 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is one shorter (1.66 Å) and one longer (2.22 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.93–1.97 Å. In the third V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. Both V–O bond lengths are 1.86 Å. There is two shorter (1.96 Å) and two longer (1.97 Å) V–F bond length. In the fourth V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. Both V–O bond lengths are 1.85 Å. There is two shorter (1.95 Å) and two longer (1.99 Å) V–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VOF2 by Materials Project

VOF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There is one shorter (1.67 Å) and one longer (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There is one shorter (1.69 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the third V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–33°. There is one shorter (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–2.03 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–39°. There is one shorter (1.67 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.09 Å. In the fifth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There is one shorter (1.68 Å) and one longer (2.11 Å) V–O bond length. There is one shorter (1.96 Å) and three longer (1.97 Å) V–F bond length. In the sixth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There is one shorter (1.69 Å) and one longer (2.07 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V6O7F5 by Materials Project

V6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO3F3 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of V–O bond distances ranging from 1.90–2.09 Å. There are a spread of V–F bond distances ranging from 2.06–2.09 Å. In the second V+3.17+ site, V+3.17+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.93–2.11 Å. The V–F bond length is 2.26 Å. In the third V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.87–1.92 Å. There are one shorter (2.20 Å) and one longer (2.28 Å) V–F bond lengths. In the fourth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) V–F bond lengths. In the fifth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. There are a spread of V–F bond distances ranging from 2.05–2.11 Å. In the sixth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. There are a spread of V–F bond distances ranging from 2.05–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3(O2F)2 by Materials Project

V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.11 Å. In the second V+3.33+ site, V+3.33+ is bonded to two O2- and four equivalent F1- atoms to form VO2F4 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is one shorter (1.91 Å) and one longer (1.98 Å) V–O bond length. All V–F bond lengths are 2.00 Å. In the third V+3.33+ site, V+3.33+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.88 Å) and four longer (2.00 Å) V–O bond length. The V–F bond length is 2.16 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.00 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.89 Å) and two longer (1.95 Å) V–O bond length. Both V–F bond lengths are 2.10 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are one shorter (1.94 Å) and four longer (2.08 Å) V–O bond lengths. The V–F bond length is 2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2O3F by Materials Project

V2O3F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.94 Å) and two longer (2.07 Å) V–O bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO4F2 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All V–O bond lengths are 1.97 Å. Both V–F bond lengths are 2.00 Å. In the third V+3.50+ site, V+3.50+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. F1- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V4(OF3)3 by Materials Project

V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There is one shorter (1.96 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. In the second V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is one shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. There is two shorter (1.95 Å) and two longer (1.96 Å) V–F bond length. In the third V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is one shorter (1.69 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–1.98 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There is one shorter (1.68 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.98–2.03 Å. In the fifth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. The V–O bond length is 1.69 Å. There are four shorter (1.97 Å) and one longer (2.04 Å) V–F bond lengths. In the sixth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.97–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ 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 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VOF3 by Materials Project

VOF3 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 and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V5+ 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 1.77–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ 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 V5+ atom. There are six 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 one V5+ atom. The F–V bond length is 1.77 Å. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the VOF3 sheet, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.64 Å) and one longer (2.03 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 V5+ site, V5+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.66 Å) and one longer (2.20 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3O5F by Materials Project

V3O5F is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.85–1.99 Å. The V–F bond length is 2.10 Å. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of V–O bond distances ranging from 1.96–2.06 Å. The V–F bond length is 2.08 Å. In the third V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. The V–F bond length is 2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3(O2F)2 by Materials Project

V3(O2F)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO5F octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.95 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.08 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO5F octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (1.98 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the third V+3.33+ site, V+3.33+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO3F3 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.79 Å) and four longer (1.98 Å) V–O bond length. The V–F bond length is 2.37 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All V–O bond lengths are 2.00 Å. Both V–F bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2(OF)3 by Materials Project

V2(OF)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 17–39°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. In the second V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–36°. There are a spread of V–O bond distances ranging from 1.67–2.11 Å. There are a spread of V–F bond distances ranging from 1.95–2.04 Å. In the third V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–36°. There are a spread of V–O bond distances ranging from 1.67–2.13 Å. There are a spread of V–F bond distances ranging from 1.92–2.09 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of V–O bond distances ranging from 1.67–2.15 Å. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. In the fifth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. There are a spread of V–F bond distances ranging from 1.88–2.16 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–31°. There are a spread of V–O bond distances ranging from 1.67–2.11 Å. There are a spread of V–F bond distances ranging from 1.89–2.18 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2OF5 by Materials Project

V2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. The V–O bond length is 1.96 Å. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. In the third V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.96–2.05 Å. In the fourth V+3.50+ site, V+3.50+ 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 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.02 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The V–O bond length is 1.98 Å. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. In the sixth V+3.50+ site, V+3.50+ 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 1.96 Å. There are a spread of V–F bond distances ranging from 1.97–1.99 Å. In the seventh V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. The V–O bond length is 1.95 Å. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. In the eighth V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VOF2 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