DOE OSTI2020
Fe2CoO6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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 FeO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with six FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with six FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Co–O bond distances ranging from 1.86–1.88 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.83–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom. In the second O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom.