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DOE OSTI · 1725536

Materials Data on BaAuO3 by Materials Project

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Abstract

BaAuO3 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 AuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Au is bonded to six equivalent O atoms to form AuO6 octahedra that share corners with six equivalent AuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–O bond lengths are 2.11 Å. O is bonded to four equivalent Ba and two equivalent Au atoms to form a mixture of corner, edge, and face-sharing OBa4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEAu-Ba-OBaAuO3crystal structure

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2020-05-02. Materials Data on BaAuO3 by Materials Project. https://doi.org/10.17188/1725536

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