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DOE OSTI2020

Materials Data on Fe2CoO4 by Materials Project

CoFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeCoO4 by Materials Project

CoFeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight equivalent CoO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with eight equivalent FeO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is four shorter (1.86 Å) and two longer (1.89 Å) Co–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Co atom. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe(CoO3)2 by Materials Project

Fe(CoO3)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe(CoO3)2 sheet oriented in the (2, 0, -1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent CoO6 octahedra. There is four shorter (1.96 Å) and two longer (2.01 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent CoO6 octahedra. There is one shorter (1.88 Å) and five longer (1.90 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeCo9O20 by Materials Project

Fe(Co2O5)2(Lix0CoO2)5 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(Co2O5)2 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Fe(Co2O5)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.03 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 edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the Lix0CoO2 sheet, there are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeCo5O12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe(CoO2)2 by Materials Project

36 MATERIALS SCIENCE↗