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DOE OSTI2020

Materials Data on Ba(FeO2)4 by Materials Project

Ba(FeO2)4 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Ba(FeO2)4 sheet oriented in the (0, 0, 1) direction. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with twelve equivalent FeO4 tetrahedra. There are six shorter (2.98 Å) and six longer (3.25 Å) Ba–O bond lengths. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is three shorter (1.86 Å) and one longer (1.87 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent Fe atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr(FeO2)4 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 BaMg(FeO2)4 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 BaSr(FeO2)4 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 BaCa(FeO2)4 by Materials Project

BaCaFe4O8 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with two equivalent CaO6 octahedra. There are six shorter (3.00 Å) and six longer (3.19 Å) Ba–O bond lengths. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Ca–O bond lengths are 2.38 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.88 Å) and three longer (1.91 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeO2)2 by Materials Project

BaFe2O4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.71–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OBa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗