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 in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.67–2.02 Å. There are one shorter (1.84 Å) and one longer (2.36 Å) V–F bond lengths. 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 1.63–2.29 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) V–F bond length. In the third 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 1.63–2.29 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) V–F bond length. In the fourth 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 1.67–2.03 Å. There are one shorter (1.84 Å) and one longer (2.36 Å) V–F bond lengths. In the fifth 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 1.63–2.30 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) V–F bond length. In the sixth 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 1.63–2.30 Å. Both V–F bond lengths are 1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 linear 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 single-bond geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a linear 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 distorted bent 150 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a distorted 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 bent 150 degrees geometry to two V5+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two V5+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two V5+ atoms.