Materials Data on VO2F by Materials Project

Abstract

FVO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.64–2.27 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) V–F bond lengths. In the third V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of V–O bond distances ranging from 1.65–2.21 Å. There are one shorter (1.95 Å) and one longer (2.13 Å) V–F bond lengths. In the fourth V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. There is one shorter (1.89 Å) and one longer (1.98 Å) V–F bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms.