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DOE OSTI2020

Materials Data on VF4 by Materials Project

VF4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one VF4 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.77 Å) and four longer (1.96 Å) V–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VF2 by Materials Project

VF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.12 Å) and four longer (2.14 Å) V–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent V2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VF3 by Materials Project

VF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All V–F bond lengths are 1.98 Å. F1- is bonded in a bent 150 degrees geometry to two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VF5 by Materials Project

VF5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two VF5 ribbons oriented in the (1, 0, 0) direction. V5+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of V–F bond distances ranging from 1.73–2.03 Å. There are four 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. 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 single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VF5 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 VF4 by Materials Project

VF4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two VF4 ribbons oriented in the (1, 0, 0) direction. V4+ is bonded to six F1- atoms to form edge-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.76–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V3F by Materials Project

(V)2V1F crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two V sheets oriented in the (0, 0, 1) direction and two V1F sheets oriented in the (0, 0, 1) direction. In each V sheet, V is bonded in a distorted square co-planar geometry to four equivalent V atoms. All V–V bond lengths are 2.60 Å. In each V1F sheet, V is bonded in a square co-planar geometry to four equivalent F atoms. All V–F bond lengths are 2.60 Å. F is bonded in a square co-planar geometry to four equivalent V atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020