Materials Data on Fe2O3 by Materials Project

Abstract

Fe2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Fe–O bond distances ranging from 2.03–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids.