Materials Data on FeO2 by Materials Project

Abstract

FeO2 is Hydrophilite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.92–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms.