Materials Data on Fe3OF7 by Materials Project

Abstract

Fe3OF7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form edge-sharing FeOF5 octahedra. The Fe–O bond length is 1.94 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form edge-sharing FeOF5 octahedra. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 1.94–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form edge-sharing FeOF5 octahedra. The Fe–O bond length is 1.95 Å. There are a spread of Fe–F bond distances ranging from 1.97–2.11 Å. O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to two Fe3+ atoms.