Materials Data on Fe9O13 by Materials Project

Abstract

Fe9O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.89+ sites. In the first Fe+2.89+ site, Fe+2.89+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Fe–O bond lengths are 2.07 Å. In the second Fe+2.89+ site, Fe+2.89+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.88–2.16 Å. In the third Fe+2.89+ site, Fe+2.89+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–O bond distances ranging from 1.90–2.24 Å. In the fourth Fe+2.89+ site, Fe+2.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.54 Å. In the fifth Fe+2.89+ site, Fe+2.89+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.89+ atoms to form distorted OFe6 octahedra that share corners with four equivalent OFe5 square pyramids, edges with two equivalent OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Fe+2.89+ atoms. In the third O2- site, O2- is bonded to five Fe+2.89+ atoms to form distorted OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, edges with three equivalent OFe6 octahedra, and edges with four equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.89+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.89+ atoms. In the sixth O2- site, O2- is bonded to five Fe+2.89+ atoms to form a mixture of distorted edge and corner-sharing OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to five Fe+2.89+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids.