Abstract
The flexibility window in zeolites was originally identified using geometric simulation as a hypothetical property of SiO2 systems. The existence of the flexibility window in hypothetical structures may help us to identify those we might be able to synthesize in the future. We have previously found that the flexibility window in silicates is connected to phase transitions under pressure, structure amorphization and other physical behaviours and phenomena. We here extend the concept to ordered aluminosilicate systems using softer ‘bar’ constraints that permit additional flexibility around aluminium centres. Our experimental investigation of pressure-induced amorphization in sodalites is consistent with the results of our modelling. The softer constraints allow us to identify a flexibility window in the anomalous case of goosecreekite.
Original language | English |
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Article number | 170757 |
Journal | Royal Society Open Science |
Volume | 4 |
Issue number | 9 |
DOIs | |
State | Published - Sep 27 2017 |
Funding
Data accessibility. All data (high-pressure data and simulations) used in this article are deposited in the repository at the University of Bath at doi:10.15125/BATH-00399. For the GASP code, contact Dr Stephen Wells at [email protected]. Authors’ contributions. S.A.W. developed the GASP simulation code, performed the modelling in this study and led the preparation of the manuscript. K.M.L. and A.S. synthesized samples and performed high-pressure experiments and data analysis. P.P.E. contributed to the analysis of the data. M.T. collected high-pressure data and performed data analysis. All authors contributed to the interpretation of results and writing of the manuscript. Competing interests. The authors declare no competing interests. Funding. A.S. acknowledges the Royal Society for funding through a URF. S.A.W. acknowledges funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 648283 ‘GROWMOF’, PI T. Düren). Experiments at the ISIS Pulsed Neutron and Muon Source were supported by a beamtime allocation from the Science and Technology Facilities Council. Acknowledgements. We thank Prof. M. M. J. Treacy (ASU) for helpful discussions. We thank two reviewers for helpful suggestions in improving the manuscript.
Keywords
- Flexibility window
- Geometric simulation
- Zeolite