Materials Data on Fe3O4 by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1700702· OSTI ID:1700702

Fe3O4 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Fe3O4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (2.07 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.67+ and one O2- atom. The O–O bond length is 1.51 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Fe+2.67+ atoms.

• 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: 1700702
• Report Number(s): mp-1104628
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O
Fe3O4
crystal structure