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DOE OSTI2020

Materials Data on Fe4O13 by Materials Project

(FeO3)8O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two water molecules and one FeO3 framework. In the FeO3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.82–2.21 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.82–2.26 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Fe and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 is Rutile-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight 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 1.94–2.05 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 octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 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 octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 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 octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. In the fifth 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 49–51°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the sixth 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 1.95–1.99 Å. In the seventh 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 1.94–2.05 Å. In the eighth 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 50–51°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are sixteen 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 trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a 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 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. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3O4 by Materials Project

Fe3O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.13–2.34 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe+2.67+ atoms. In the second O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with ten equivalent OFe5 trigonal bipyramids, and edges with two equivalent OFe5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five equivalent OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with five equivalent OFe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2O3 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 Fe8O17 by Materials Project

Fe8O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.86–2.09 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 1.93–2.04 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 47–50°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.88–2.21 Å. In the fifth 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 51–53°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixth 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 47–53°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the seventh 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 50–51°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the eighth 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 48–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the ninth 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 1.86–2.10 Å. In the tenth 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 1.93–2.02 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Fe–O bond distances ranging from 1.92–2.25 Å. In the twelfth 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 23–53°. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. In the thirteenth 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 48–54°. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the fourteenth 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 47–53°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the fifteenth 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 47–50°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixteenth 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 50–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.14 Å. There are thirty-four 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 trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a 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 3-coordinate geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a water-like geometry to two Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-first O site, O is bonded in a distorted trigonal pyramidal geometry to four Fe atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twenty-ninth O site, O is bonded in a water-like geometry to two Fe atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the thirty-first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirty-second O site, O is bonded in a single-bond geometry to one Fe atom. In the thirty-third O site, O is bonded in a single-bond geometry to one Fe atom. In the thirty-fourth O site, O is bonded in a water-like geometry to two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3O4 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 Fe2O3 by Materials Project

Fe2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to twelve equivalent O2- atoms to form FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Fe–O bond lengths are 2.68 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.89 Å. O2- is bonded in a linear geometry to six Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO3 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 Fe2O3 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 Fe41O56 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 FeO 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 Fe4O5 by Materials Project

Fe4O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–67°. There are two shorter (2.07 Å) and four longer (2.13 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 tetrahedra that share corners with six equivalent OFe5 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with eight equivalent OFe5 trigonal bipyramids, and edges with two equivalent OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Fe+2.50+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe5 square pyramids, corners with three equivalent OFe4 tetrahedra, corners with four equivalent OFe5 trigonal bipyramids, edges with five equivalent OFe5 square pyramids, and edges with three equivalent OFe5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Fe+2.50+ atoms to form distorted OFe5 trigonal bipyramids that share corners with four equivalent OFe5 square pyramids, corners with four equivalent OFe4 tetrahedra, corners with three equivalent OFe5 trigonal bipyramids, edges with three equivalent OFe5 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with three equivalent OFe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO2 by Materials Project

FeO2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FeO2 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. There are four shorter (1.92 Å) and two longer (2.13 Å) Fe–O bond lengths. O is bonded in a 3-coordinate geometry to three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13O15 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 Fe9O10 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 Fe2O3 by Materials Project

Fe2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Fe–O bond distances ranging from 2.03–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO by Materials Project

FeO is Halite, Rock Salt-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.09 Å) and four longer (2.27 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.25 Å) Fe–O bond lengths. O2- is bonded to six Fe2+ atoms to form a mixture of corner and edge-sharing OFe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3O4 by Materials Project

Fe3O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.03–2.34 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are two shorter (2.07 Å) and four longer (2.08 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.12 Å) and four longer (2.14 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗