Materials Data on Fe5OF11 by Materials Project

Abstract

Fe5OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Fe–O bond length is 1.58 Å. There are one shorter (1.81 Å) and one longer (2.25 Å) Fe–F bond lengths. In the second Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.59–2.53 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.17 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Fe–O bond length is 1.68 Å. There are a spread of Fe–F bond distances ranging from 1.66–2.60 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.64–2.40 Å. O2- is bonded in a 2-coordinate geometry to three Fe+2.60+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe+2.60+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Fe+2.60+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Fe+2.60+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Fe+2.60+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.60+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.60+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe+2.60+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Fe+2.60+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.60+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.60+ atoms.