Materials Data on Fe3OF7 by Materials Project
Fe3OF7 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Fe3OF7 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to one O2- and five F1- atoms to form edge-sharing FeOF5 octahedra. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 1.97–2.14 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms.
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