Materials Data on Fe6OF11 by Materials Project
Fe6OF11 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–F bond distances ranging from 2.03–2.12 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.13 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–F bond distances ranging from 2.06–2.13 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. Both Fe–O bond lengths are 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.09 Å. O2- is bonded in a trigonal planar geometry to three Fe+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.17+ atoms.