Materials Data on Fe4O13 by Materials Project

Abstract

(FeO3)8O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two water molecules and one FeO3 framework. In the FeO3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.82–2.21 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.82–2.26 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Fe and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one O atom.