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Formation of stoichiometric CsFn compounds
Qiang Zhu1, Artem R Oganov2, Qingfeng Zeng3
1Department of Geosciences, Stony Brook University, Center for Materials by Design, Institute for Advanced Computational Science, Stony Brook University, NY 11794, USA.
Scientific Reports
|January 23, 2015
Summary
High pressure transforms cesium fluoride (CsF) into novel compounds like CsFn. These materials exhibit unique cesium valence states and show potential for efficient fluorine storage applications.
Area of Science:
- Materials Science
- High-Pressure Physics
- Inorganic Chemistry
Background:
- Alkali halides, such as cesium fluoride (CsF), are typically considered 1:1 ionic compounds.
- Previous research suggested that Group I elements, like cesium (Cs), might exhibit higher oxidation states under extreme pressure conditions.
Purpose of the Study:
- To comprehensively investigate the CsF-F system under high pressures up to 100 GPa.
- To explore the potential for novel compound formation and unusual valence states in cesium fluoride under pressure.
Main Methods:
- Theoretical calculations and simulations were employed to study the CsF-F system.
- Analysis focused on compound stability and electronic structure at pressures up to 100 GPa.
Main Results:
- Prediction of stable CsFn (n ≥ 1) compounds, some stable even at ambient pressure.
- Observation of activated Cs 5p electrons under pressure, leading to Cs (III) and Cs (V) valence states.
- Stabilization of CsF2 and CsF4 compounds through the formation of polyfluoride anions and polyvalent Cs cations.
Conclusions:
- High pressure induces versatile chemistry in the CsF-F system, leading to non-stoichiometric compounds.
- The predicted defluorination temperatures for CsFn (n=2,3,5) are attractive for fluorine storage applications.
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