Materials Data on Fe2O3 by Materials Project

Abstract

Fe2O3 crystallizes in the orthorhombic Cmcm 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 edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Fe3+ atoms.