Materials Data on BaFe2F7 by Materials Project

Abstract

BaFe2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.18 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–F bond distances ranging from 2.08–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe+2.50+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe+2.50+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Fe+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Fe+2.50+ atoms.