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DOE OSTI · 1193820

Materials Data on BaFeO3 by Materials Project

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Abstract

BaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.85 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.02 Å. O is bonded to four equivalent Ba and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEBa-Fe-OBaFeO3crystal structure

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2017-07-24. Materials Data on BaFeO3 by Materials Project. https://doi.org/10.17188/1193820

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