Materials Data on Fe3O4 by Materials Project

Abstract

Fe3O4 is Hausmannite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are two shorter (2.00 Å) and two longer (2.11 Å) Fe–O bond lengths. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.21 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the ninth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the tenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.