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DOE OSTI2020

Materials Data on BaYFe2O5 by Materials Project

YBaFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YFe3O8 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 BaYFeO4 by Materials Project

BaYFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, a cornercorner with one FeO6 octahedra, corners with six YO7 pentagonal bipyramids, faces with two equivalent BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, faces with three YO7 pentagonal bipyramids, and faces with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–O bond distances ranging from 2.80–3.30 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent BaO12 cuboctahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent FeO5 trigonal bipyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, a faceface with one BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. There are a spread of Y–O bond distances ranging from 2.33–2.40 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, faces with two equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and faces with two YO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Y3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Fe3+ atom to form distorted corner-sharing OBa3Y2Fe octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYFe4O7 by Materials Project

YBaFe4O7.0 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.17 Å) Ba–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. All Y–O bond lengths are 2.30 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYFe4O7 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 Ba10Y5(Fe5O12)3 by Materials Project

Ba10Y5(Fe5O12)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.25 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.42–2.48 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.46 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.48 Å. There are eight inequivalent Fe+2.47+ sites. In the first Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the second Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. In the third Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the fourth Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fifth Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.06 Å. In the sixth Fe+2.47+ site, Fe+2.47+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.13 Å) Fe–O bond lengths. In the seventh Fe+2.47+ site, Fe+2.47+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the eighth Fe+2.47+ site, Fe+2.47+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Fe+2.47+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventh O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to four Ba2+ and two Fe+2.47+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.47+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.47+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Fe+2.47+ atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two Fe+2.47+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two Fe+2.47+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Fe+2.47+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y2Fe2O11 by Materials Project

Ba4Y2Fe2O11 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.19 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent FeO5 square pyramids, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Y–O bond distances ranging from 2.19–2.34 Å. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent FeO5 square pyramids, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Y–O bond distances ranging from 2.19–2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 1.88–2.02 Å. In the second Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 4–37°. There is two shorter (1.83 Å) and two longer (1.84 Å) Fe–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Ba, one Y, and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to four equivalent Ba and two equivalent Y atoms. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Fe atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four equivalent Ba and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Ba, one Y, and one Fe atom. In the sixth O site, O is bonded in a 2-coordinate geometry to three equivalent Ba, one Y, and one Fe atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Y, and one Fe atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Y, and one Fe atom. In the ninth O site, O is bonded in a distorted octahedral geometry to four Ba, one Y, and one Fe atom.

36 MATERIALS SCIENCE↗