Materials Data on FeO by Materials Project

Abstract

FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms. In the third O2- site, O2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids.