Materials Data on Fe3O4 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1193412· OSTI ID:1193412

Fe3O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.13 Å) and four longer (2.29 Å) Fe–O bond lengths. 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 0–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe+2.67+ atoms. 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 OFe4 tetrahedra, corners with ten equivalent OFe5 trigonal bipyramids, and edges with two equivalent 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 five equivalent OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with five equivalent OFe5 trigonal bipyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1193412
• Report Number(s): mp-18731
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O
Fe3O4
crystal structure