Materials Data on Fe3O4 by Materials Project

Abstract

Fe3O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with eight FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–80°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with eight FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–71°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with three equivalent FeO5 square pyramids, corners with three equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.41 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with three equivalent FeO5 square pyramids, corners with three equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.43 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent FeO6 octahedra, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 2.05–2.40 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, edges with two equivalent FeO5 square pyramids, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms.