Materials Data on FeO2 by Materials Project

Abstract

FeO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.93 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.11 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms.