Materials Data on BaFeOF5 by Materials Project

Abstract

BaFeOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.62–2.97 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ba and one Fe atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.