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All sourcesNASA NTRSDOE OSTI
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 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 VF4 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↗