Materials Data on V4O7F5 by Materials Project

Abstract

V4O7F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.47–2.22 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) V–F bond length. In the second V+4.75+ site, V+4.75+ is bonded in a 2-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.52–2.53 Å. There is one shorter (1.62 Å) and one longer (2.29 Å) V–F bond length. In the third V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.44–2.21 Å. There is one shorter (1.70 Å) and one longer (2.05 Å) V–F bond length. In the fourth V+4.75+ site, V+4.75+ is bonded in a 2-coordinate geometry to three O2- and three F1- atoms. There are a spread of V–O bond distances ranging from 1.36–2.49 Å. There are a spread of V–F bond distances ranging from 2.08–2.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.75+ and one F1- atom. The O–F bond length is 2.51 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.75+ and one F1- atom. The O–F bond length is 2.42 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two V+4.75+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two V+4.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one V+4.75+ and two O2- atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms.