Materials Data on VO2F by Materials Project

Abstract

FVO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first 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 13–41°. There are a spread of V–O bond distances ranging from 1.66–2.17 Å. There are one shorter (1.90 Å) and one longer (2.17 Å) V–F bond lengths. In the second 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 9–46°. There are a spread of V–O bond distances ranging from 1.67–2.16 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) V–F bond length. 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 19–37°. There are a spread of V–O bond distances ranging from 1.66–2.14 Å. Both V–F bond lengths are 1.96 Å. 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 13–41°. There are a spread of V–O bond distances ranging from 1.67–2.13 Å. There are one shorter (1.93 Å) and one longer (2.15 Å) V–F bond lengths. In the fifth 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 16–37°. There are a spread of V–O bond distances ranging from 1.67–2.18 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) V–F bond length. In the sixth 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 9–46°. There are a spread of V–O bond distances ranging from 1.67–2.15 Å. There is one shorter (1.94 Å) and one longer (1.97 Å) V–F bond length. There are twelve 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 2-coordinate geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms.