Materials Data on Fe5O7 by Materials Project

Abstract

Fe5O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.16 Å) and four longer (2.18 Å) Fe–O bond lengths. In the third Fe+2.80+ site, Fe+2.80+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe+2.80+ atoms. In the second O2- site, O2- is bonded to five Fe+2.80+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.80+ atoms. In the fourth O2- site, O2- is bonded to five Fe+2.80+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids.