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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Ba(FeO2)2 by Materials Project

BaFe2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.18 Å) Ba–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.90 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFeO3 by Materials Project

BaFeO3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BaFeO3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are six shorter (3.26 Å) and six longer (3.48 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in an octahedral geometry to six O atoms. There are three shorter (2.44 Å) and three longer (2.58 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.54 Å) and three longer (2.72 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.78 Å) and six longer (3.15 Å) Ba–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.71 Å. In the second Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.64 Å. In the third Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.84 Å. In the fourth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (1.85 Å) and three longer (2.28 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ba and two Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to four Ba and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba and one Fe atom.

36 MATERIALS SCIENCE↗
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 Ba2Fe3O8 by Materials Project

Ba2Fe3O8 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ba2Fe3O8 sheet oriented in the (0, 0, 1) direction. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 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 four equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.09 Å) Fe–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Ba and two equivalent Fe atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Fe atoms. In the third O site, O is bonded to four equivalent Ba and two Fe 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 Ba2FeO4 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↗