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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↗

DOE OSTI2020

Materials Data on Fe15O16 by Materials Project

Fe15O16 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Fe+2.13+ sites. In the first Fe+2.13+ site, Fe+2.13+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Fe–O bond lengths are 2.24 Å. In the second Fe+2.13+ site, Fe+2.13+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Fe–O bond lengths are 2.17 Å. In the third Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. In the fourth Fe+2.13+ site, Fe+2.13+ is bonded to four O2- atoms to form a mixture of distorted face and corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is one shorter (1.90 Å) and three longer (1.96 Å) Fe–O bond length. In the fifth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with nine FeO6 octahedra, and a faceface with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.11 Å) and three longer (2.29 Å) Fe–O bond lengths. In the sixth Fe+2.13+ site, Fe+2.13+ 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 3–4°. There are four shorter (2.16 Å) and two longer (2.27 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.13+ atoms to form distorted OFe4 tetrahedra that share corners with three equivalent OFe6 octahedra, corners with nine equivalent OFe5 square pyramids, and edges with three equivalent OFe6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with three equivalent OFe6 octahedra, corners with three equivalent OFe4 tetrahedra, edges with nine equivalent OFe6 octahedra, and edges with three equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with three equivalent OFe6 octahedra, corners with three equivalent OFe5 square pyramids, edges with nine OFe6 octahedra, edges with two equivalent OFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to five Fe+2.13+ atoms to form distorted OFe5 square pyramids that share corners with three equivalent OFe6 octahedra, corners with three equivalent OFe5 square pyramids, corners with three equivalent OFe4 tetrahedra, edges with three OFe6 octahedra, and edges with four equivalent OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°.

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DOE OSTI2020

Materials Data on Fe3O by Materials Project

Fe3O crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 2-coordinate geometry to four equivalent O atoms. There are two shorter (2.55 Å) and two longer (2.75 Å) Fe–O bond lengths. O is bonded to twelve equivalent Fe atoms to form a mixture of corner and face-sharing OFe12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeO by Materials Project

FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.28 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the tenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.31 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the seventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the eighth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids.

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DOE OSTI2020

Materials Data on Fe3O4 by Materials Project

Fe3O4 is Hausmannite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.10 Å) and four longer (2.16 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.11 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.12 Å) and two longer (2.24 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.93 Å) and one longer (1.96 Å) Fe–O bond length. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are six 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 four Fe+2.67+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth 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 Fe2O3 by Materials Project

Fe2O3 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (1.99 Å) and two longer (2.14 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. 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 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 Fe3O4 by Materials Project

Fe3O4 is Hausmannite structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.14 Å) and two longer (2.17 Å) Fe–O bond lengths. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. There are six 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 in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth 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 Fe13O19 by Materials Project

Fe13O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.92+ sites. In the first Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO7 pentagonal bipyramids, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. In the second Fe+2.92+ site, Fe+2.92+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share corners with two equivalent FeO6 octahedra and edges with six FeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the third Fe+2.92+ site, Fe+2.92+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the fourth Fe+2.92+ site, Fe+2.92+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.55 Å. In the fifth Fe+2.92+ site, Fe+2.92+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO7 pentagonal bipyramids, and faces with two equivalent FeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the sixth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO7 pentagonal bipyramids and edges with two equivalent FeO6 octahedra. All Fe–O bond lengths are 2.00 Å. In the seventh Fe+2.92+ site, Fe+2.92+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.92+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five Fe+2.92+ atoms. In the third O2- site, O2- is bonded to five Fe+2.92+ atoms to form a mixture of distorted edge and corner-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded to five Fe+2.92+ atoms to form a mixture of distorted edge and corner-sharing OFe5 square pyramids. In the fifth O2- site, O2- is bonded to five Fe+2.92+ atoms to form distorted OFe5 trigonal bipyramids that share corners with four OFe5 square pyramids, a cornercorner with one OFe5 trigonal bipyramid, corners with two equivalent OFe4 trigonal pyramids, an edgeedge with one OFe5 square pyramid, edges with two equivalent OFe5 trigonal bipyramids, and edges with two equivalent OFe4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Fe+2.92+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OFe5 trigonal bipyramids, corners with four equivalent OFe4 trigonal pyramids, edges with two equivalent OFe5 trigonal bipyramids, and an edgeedge with one OFe4 trigonal pyramid. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe+2.92+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to five Fe+2.92+ atoms. In the ninth O2- site, O2- is bonded to five Fe+2.92+ atoms to form distorted OFe5 trigonal bipyramids that share corners with four equivalent OFe5 square pyramids, corners with two equivalent OFe4 trigonal pyramids, an edgeedge with one OFe5 square pyramid, and edges with four equivalent OFe5 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.92+ atoms.

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DOE OSTI2020

Materials Data on Fe4O13 by Materials Project

(FeO3)8O2 is Upper Bainite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional and consists of two water molecules and one FeO3 framework. In the FeO3 framework, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Fe atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3O4 by Materials Project

Fe3O4 is Hausmannite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is two shorter (1.91 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.19 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the ninth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the tenth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the eleventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the twelfth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.18 Å. In the thirteenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the fourteenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. In the fifteenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.16 Å. In the sixteenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the seventeenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. In the eighteenth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the nineteenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the twentieth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the twenty-first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the twenty-second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the twenty-third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the twenty-fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. There are thirty-two 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 in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eighteenth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020