Materials Data on Fe6O7F6 by Materials Project
Fe6O7F6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Fe–O bond distances ranging from 1.79–2.07 Å. There are one shorter (2.04 Å) and one longer (2.08 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) Fe–F bond length. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There is one shorter (1.91 Å) and one longer (2.02 Å) Fe–F bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the third O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to two Fe atoms. In the second F site, F is bonded in a water-like geometry to two Fe atoms. In the third F site, F is bonded in a water-like geometry to two Fe atoms.