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 a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 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 7–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 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 6–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. In the fourth 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 6–55°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.53 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.13–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe5 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with ten OFe5 trigonal bipyramids, edges with two equivalent OFe5 square pyramids, and edges with two OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe5 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with ten OFe5 trigonal bipyramids, edges with two equivalent OFe5 square pyramids, and edges with two OFe5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with two equivalent OFe5 square pyramids, corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, edges with three equivalent OFe5 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with six OFe5 square pyramids, corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe5 square pyramid, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with six OFe5 square pyramids, corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe5 square pyramid, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with two equivalent OFe5 square pyramids, corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, edges with three equivalent OFe5 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 square pyramids that share corners with two equivalent OFe4 tetrahedra, corners with eight OFe5 trigonal bipyramids, edges with two equivalent OFe5 square pyramids, edges with two equivalent OFe4 tetrahedra, and edges with four OFe5 trigonal bipyramids. In the eighth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 square pyramids that share corners with two equivalent OFe4 tetrahedra, corners with eight OFe5 trigonal bipyramids, edges with two equivalent OFe5 square pyramids, edges with two equivalent OFe4 tetrahedra, and edges with four OFe5 trigonal bipyramids.