Abstract
We present a first-principles study of nitrite sodalite, a synthetic zeolite. The NO-2 anions are hosted in octahedral cavities typical of such crystals, and each anion is surrounded by four Na cations in a tetrahedral geometry. We found that NO-2 is in a rotational state inside the zeolite’s cages. This rotational state explains the orientational disorder experimentally detected in nitrite sodalite.
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