Materials Data on FeO2 by Materials Project

Abstract

FeO2 crystallizes in the orthorhombic Imma 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 51–55°. There is two shorter (1.82 Å) and two longer (1.88 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 six equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There is two shorter (1.90 Å) and four longer (2.03 Å) Fe–O bond length. There are two 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 bent 120 degrees geometry to two Fe atoms.