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All sourcesNASA NTRSDOE OSTI
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↗