Materials Data on Fe5O3F7 by Materials Project
Fe5O3F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There is one shorter (1.89 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.13 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are one shorter (1.99 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.15–2.29 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There is one shorter (1.88 Å) and one longer (1.90 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.98–2.32 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are one shorter (2.00 Å) and one longer (2.03 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.17–2.26 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There is one shorter (1.87 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.14 Å. In the sixth Fe+2.60+ site, Fe+2.60+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.15 Å. In the seventh Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.92 Å) and one longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.06 Å. In the eighth Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There is one shorter (1.88 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.14 Å. In the ninth Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There is one shorter (1.86 Å) and one longer (1.93 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.13 Å. In the tenth Fe+2.60+ site, Fe+2.60+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms.