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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

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

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↗
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 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 Fe5O8 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 Fe5O8 by Materials Project

Fe5O8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are three shorter (1.98 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to four equivalent O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–O bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms. In the second O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids.

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 FeO2 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 Fe25O32 by Materials Project

Fe25O32 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fifteen inequivalent Fe+2.56+ sites. In the first Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.12 Å) and four longer (2.20 Å) Fe–O bond lengths. In the second Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the third Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the fourth Fe+2.56+ site, Fe+2.56+ 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 0–1°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the fifth Fe+2.56+ site, Fe+2.56+ 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 2–4°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the sixth Fe+2.56+ site, Fe+2.56+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.75 Å. In the seventh Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.41 Å. In the eighth Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.13–2.32 Å. In the ninth Fe+2.56+ site, Fe+2.56+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.66 Å. In the tenth Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.45 Å. In the eleventh Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.19–2.70 Å. In the twelfth Fe+2.56+ site, Fe+2.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.22 Å) Fe–O bond lengths. In the thirteenth Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.20–2.65 Å. In the fourteenth Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. In the fifteenth Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.56+ atoms to form distorted edge-sharing OFe6 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to six Fe+2.56+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four Fe+2.56+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.56+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to six Fe+2.56+ atoms. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to five Fe+2.56+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the thirteenth O2- site, O2- is bonded to six Fe+2.56+ atoms to form distorted OFe6 pentagonal pyramids that share corners with four OFe5 trigonal bipyramids, edges with two OFe5 trigonal bipyramids, and faces with two equivalent OFe6 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the sixteenth O2- site, O2- is bonded to five Fe+2.56+ atoms to form distorted OFe5 trigonal bipyramids that share corners with two equivalent OFe6 pentagonal pyramids, an edgeedge with one OFe6 pentagonal pyramid, and edges with two equivalent OFe5 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the eighteenth O2- site, O2- is bonded to five Fe+2.56+ atoms to form distorted OFe5 trigonal bipyramids that share corners with two equivalent OFe6 pentagonal pyramids, a cornercorner with one OFe5 trigonal bipyramid, an edgeedge with one OFe6 pentagonal pyramid, and edges with two equivalent OFe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3O4 by Materials Project

Fe3O4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.62 Å. In the second 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 2.05–2.33 Å. In the third 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 3–56°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth 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 3–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth 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 3–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.20 Å. In the sixth 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 3–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. 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 OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with three OFe5 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, an edgeedge with one OFe4 tetrahedra, and edges with four OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Fe+2.67+ atoms to form OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with nine OFe5 trigonal bipyramids, and edges with two OFe5 trigonal bipyramids. In the sixth 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 six OFe5 trigonal bipyramids, and an edgeedge with one OFe5 trigonal bipyramid. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.67+ atoms.

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 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 Fe5O7 by Materials Project

Fe5O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent FeO7 pentagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with six equivalent FeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe+2.80+ site, Fe+2.80+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share corners with eight FeO6 octahedra, edges with four FeO6 octahedra, edges with two equivalent FeO7 pentagonal bipyramids, and faces with two equivalent FeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–68°. There are a spread of Fe–O bond distances ranging from 2.07–2.39 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with six equivalent FeO7 pentagonal bipyramids, edges with five equivalent FeO6 octahedra, and an edgeedge with one FeO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.80+ atoms to form distorted OFe4 tetrahedra that share corners with four equivalent OFe5 square pyramids, corners with three equivalent OFe4 tetrahedra, and edges with three equivalent OFe5 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.80+ atoms. In the third O2- site, O2- is bonded to five Fe+2.80+ atoms to form distorted OFe5 square pyramids that share corners with two equivalent OFe5 square pyramids, corners with four equivalent OFe4 tetrahedra, edges with five equivalent OFe5 square pyramids, and edges with three equivalent OFe4 tetrahedra. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe+2.80+ atoms.

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 Fe21O32 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 Fe5O8 by Materials Project

Fe5O8 crystallizes in the trigonal R-3m 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 56–57°. There is three shorter (1.90 Å) and one longer (1.97 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 four equivalent FeO6 octahedra. There are four shorter (2.02 Å) and two longer (2.07 Å) Fe–O bond lengths. 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 distorted rectangular see-saw-like geometry to four Fe atoms.

36 MATERIALS SCIENCE↗