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Structure and dynamics of nitrite sodalite. Anab initio study

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Il Nuovo Cimento D

Summary

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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Authors and Affiliations

  1. Istituto di Scienze Matematiche, Fisiche e Chimiche, Università di Milano, Sede di Como Via Lucini 3, I-22100, Como, Italy

    E. Fois & A. Gamba

  2. Centro Svizzero di Calcolo Scientifico, CSCS, Via Cantonale, 6928, Manno, Switzerland

    D. Maric

Authors
  1. E. Fois
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  2. A. Gamba
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  3. D. Maric
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Fois, E., Gamba, A. & Maric, D. Structure and dynamics of nitrite sodalite. Anab initio study. Nouv Cim D 19, 1679–1685 (1997). https://doi.org/10.1007/BF03185363

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  • DOI: https://doi.org/10.1007/BF03185363

PACS 36.20

PACS 01.30.Cc

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