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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 Pmn2_1 space group. The structure is three-dimensional. there are three 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 a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.87–1.93 Å. Both V–F bond lengths are 2.12 Å. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are two shorter (1.98 Å) and two longer (2.04 Å) V–O bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) V–F bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.94–2.01 Å. Both V–F bond lengths are 2.11 Å. There are four 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 trigonal planar 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. 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 3-coordinate geometry to three V+3.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3O5F by Materials Project

V3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.67+ 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 corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.98–2.04 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 corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.77–1.99 Å. The V–F bond length is 2.12 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 corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. The V–F bond length is 2.14 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. The V–F bond length is 2.14 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.77–1.99 Å. The V–F bond length is 2.12 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.98–2.05 Å. The V–F bond length is 2.10 Å. There are ten 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 distorted trigonal planar geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3O5F by Materials Project

V3O5F 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+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. The V–F bond length is 2.11 Å. In the second V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. 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+3.67+ site, V+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is four shorter (1.96 Å) and two longer (1.98 Å) V–O bond length. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.79 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped 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 distorted trigonal planar geometry to three V+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3O5F by Materials Project

V3O5F 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+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. The V–F bond length is 2.27 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO5F octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 1.95–2.06 Å. In the third V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of V–O bond distances ranging from 1.81–1.96 Å. There are one shorter (2.05 Å) and one longer (2.12 Å) V–F bond lengths. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is four shorter (1.95 Å) and two longer (2.00 Å) V–O bond length. There are four 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 3-coordinate geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped 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 V2O2F3 by Materials Project

V2O2F3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the second V+3.50+ site, V+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of V–O bond distances ranging from 1.77–2.07 Å. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like 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 water-like geometry to two V+3.50+ 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 six 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 36–46°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.96–2.02 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 37–48°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.96–2.01 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 35–48°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.06 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 37–46°. The V–O bond length is 1.98 Å. There are a spread of V–F bond distances ranging from 1.97–2.01 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 37–46°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.97–2.01 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 35–46°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.95–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted 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. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 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 distorted 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 distorted bent 120 degrees geometry to two V+3.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+3.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 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 distorted bent 150 degrees geometry to two V+3.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted 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 distorted bent 120 degrees geometry to two V+3.50+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V4O5F7 by Materials Project

V4O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of V–O bond distances ranging from 1.67–1.97 Å. There are a spread of V–F bond distances ranging from 1.97–2.07 Å. In the second V+4.25+ site, V+4.25+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of V–O bond distances ranging from 1.69–2.10 Å. There are a spread of V–F bond distances ranging from 1.93–2.03 Å. In the third V+4.25+ site, V+4.25+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There is one shorter (1.69 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.04 Å. In the fourth V+4.25+ site, V+4.25+ 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 (1.70 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two V+4.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two V+4.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.25+ 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 two 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 24–35°. 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. 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 24–35°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.97–1.99 Å. O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. There are five 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.

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 triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of distorted face, edge, and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is two shorter (1.86 Å) and two longer (1.91 Å) V–O bond length. There are one shorter (2.11 Å) and one longer (2.23 Å) V–F bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of face and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. Both V–F bond lengths are 2.20 Å. In the third V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of V–O bond distances ranging from 1.95–2.06 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) V–F bond lengths. There are four 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 3-coordinate 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. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VOF by Materials Project

VOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) and two longer (1.98 Å) V–O bond length. There are two shorter (2.13 Å) and one longer (2.17 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to two O2- and four 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 49–50°. Both V–O bond lengths are 1.93 Å. All V–F bond lengths are 2.07 Å. In the third V3+ site, V3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form VO2F4 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both V–O bond lengths are 1.94 Å. All V–F bond lengths are 2.07 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.01 Å) and two longer (2.02 Å) V–O bond lengths. There are one shorter (2.10 Å) and one longer (2.14 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All V–O bond lengths are 2.01 Å. Both V–F bond lengths are 2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VO2F by Materials Project

FVO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) V–F bond lengths. In the third V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of V–O bond distances ranging from 1.65–2.21 Å. There are one shorter (1.95 Å) and one longer (2.13 Å) V–F bond lengths. In the fourth V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. There is one shorter (1.89 Å) and one longer (1.98 Å) V–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ 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 21–26°. There is one shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. There is one shorter (1.95 Å) and three longer (1.96 Å) V–F bond length. In the second 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 21–31°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.94–2.02 Å. In the third 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 21–32°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 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 21–31°. There is one shorter (1.93 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 fifth 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 19–32°. There is one shorter (1.70 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.05 Å. 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 22–38°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.95–2.05 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 22–38°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the eighth 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 19–30°. 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 1.95–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted 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 distorted bent 150 degrees geometry to two V+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted 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 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 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 V2OF4 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 VO2F by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VO2F by Materials Project

36 MATERIALS SCIENCE↗