Materials Data on V2OF6 by Materials Project
V2OF6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one V2OF6 ribbon oriented in the (1, 0, 0) direction. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 16°. The V–O bond length is 1.89 Å. There are a spread of V–F bond distances ranging from 1.75–2.13 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.75 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.79–2.29 Å. In the third V4+ site, V4+ is bonded to one O2- and five F1- atoms to form distorted edge-sharing VOF5 octahedra. The V–O bond length is 2.08 Å. There are a spread of V–F bond distances ranging from 1.75–2.01 Å. In the fourth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 16°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 1.73–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. 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 V4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the tenth F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.