Materials Data on FeO by Materials Project

Abstract

FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the second Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.27 Å. In the third Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the fourth Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the fifth Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the sixth Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. In the seventh Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the eighth Fe2+ site, 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 2.15–2.28 Å. In the ninth Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the tenth Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.31 Å. In the eleventh Fe2+ site, 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 46–49°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the twelfth Fe2+ site, 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 2.16–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six 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 Fe2+ atoms. In the third O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the seventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the eighth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids.