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DOE OSTI · 1682899

Materials Data on BaAl2O6 by Materials Project

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Abstract

BaAl2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.25 Å. Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom.

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36 MATERIALS SCIENCEAl-Ba-OBaAl2O6crystal structure

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2020-05-02. Materials Data on BaAl2O6 by Materials Project. https://doi.org/10.17188/1682899

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