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DOE OSTI · 1697125

Materials Data on BaBr2O by Materials Project

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Abstract

BaOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent O and four equivalent Br atoms. Both Ba–O bond lengths are 2.67 Å. There are one shorter (3.29 Å) and three longer (3.41 Å) Ba–Br bond lengths. O is bonded in a trigonal planar geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.83 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one O atom. In the second Br site, Br is bonded to four equivalent Ba atoms to form a mixture of corner and edge-sharing BrBa4 tetrahedra.

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36 MATERIALS SCIENCEBa-Br-OBaBr2Ocrystal structure

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2020-05-02. Materials Data on BaBr2O by Materials Project. https://doi.org/10.17188/1697125

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