Materials Data on V4(OF3)3 by Materials Project

Abstract

V4(OF3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There is one shorter (1.80 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the second V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms.