Materials Data on CsBO2 by Materials Project
CsBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CsO7 pentagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.07–3.32 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.43 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one B3+ atom.
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