We present a first-principles study of nitrite sodalite, a synthetic zeolite. The NO2- 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 NO2- is in a rotational state inside the zeolite's cages. This rotational state explains the orientational disorder experimentally detected in nitrite sodalite.
Structure and dynamics of nitrite sodalite. An ab initio study
FOIS, ETTORE SILVESTRO;GAMBA, ALDO;
1997-01-01
Abstract
We present a first-principles study of nitrite sodalite, a synthetic zeolite. The NO2- 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 NO2- 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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