Materials Data on Fe3O4 by Materials Project

Abstract

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.