Materials Data on VOF2 by Materials Project

Abstract

VOF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There is one shorter (1.67 Å) and one longer (2.12 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There is one shorter (1.69 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.06 Å. In the third V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–33°. There is one shorter (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–2.03 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–39°. There is one shorter (1.67 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.09 Å. In the fifth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There is one shorter (1.68 Å) and one longer (2.11 Å) V–O bond length. There is one shorter (1.96 Å) and three longer (1.97 Å) V–F bond length. In the sixth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There is one shorter (1.69 Å) and one longer (2.07 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.