Materials Data on Fe3O4 by Materials Project

Abstract

Fe3O4 crystallizes in the triclinic P1 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 six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of corner and edge-sharing OFe5 square pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.