Materials Data on Fe4O13 by Materials Project

Abstract

(FeO3)8O2 is Upper Bainite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional and consists of two water molecules and one FeO3 framework. In the FeO3 framework, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Fe atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.