Materials Data on Fe2OF2 by Materials Project
Fe2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (1.98 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.18–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–73°. There are one shorter (2.02 Å) and one longer (2.12 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.12–2.32 Å. In the third Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge, face, and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.00 Å) and one longer (2.18 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.16–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Fe2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second F1- site, F1- is bonded to four Fe2+ atoms to form distorted edge-sharing FFe4 trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Fe2+ atoms.