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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.
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.
(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.
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
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