Time-disordered crystal structure of AlPO4-5

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dc.contributor.authorCortie, DLen_AU
dc.contributor.authorMcBride, BRen_AU
dc.contributor.authorNarayanan, Nen_AU
dc.contributor.authorde Souza, NRen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorWithers, Ren_AU
dc.contributor.authorYu, DHen_AU
dc.contributor.authorLiu, Yen_AU
dc.date.accessioned2021-07-08T04:09:13Zen_AU
dc.date.available2021-07-08T04:09:13Zen_AU
dc.date.issued2017-08-03en_AU
dc.date.statistics2021-07-02en_AU
dc.description.abstractModern ab initio calculations have become increasingly accurate for predicting the symmetry of crystal structures; however, the standard methods usually only determine the 0 K static configuration and therefore misrepresent structures where dynamics play a key role. In this work, we demonstrate a clear experimental example of this phenomenon in the AlPO4-5 molecular sieve where the average high-symmetry P6cc structure emerges from local dynamics involving corner-sharing tetrahedra. Quasielastic and inelastic neutron scattering experiments were conducted to clarify the thermally activated motions between 1.5 and 300 K. Through comparison with ab initio molecular dynamics, we explain why the theoretically predicted structure is not observed in diffraction experiments. Instead, the results indicate this material is an inorganic analogue of a plastic crystal where thermal dynamics dictate the average symmetry. © 2017 American Chemical Societyen_AU
dc.identifier.citationCortie, D. L., McBride, B. R., Narayanan, N., de Souza, N. R., Avdeev, M., Mole, R. A., McIntyre, G. J., Kearley, G. J., Withers, R., Yu, D. H., Liu, Y. (2017). Time-disordered crystal structure of AlPO4-5. The Journal of Physical Chemistry C, 121(34), 18762-18770. doi:10.1021/acs.jpcc.7b06415en_AU
dc.identifier.issn1932-7455en_AU
dc.identifier.issue34en_AU
dc.identifier.journaltitleThe Journal of Physical Chemistry Cen_AU
dc.identifier.pagination18762-18770en_AU
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.7b06415en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11034en_AU
dc.identifier.volume121en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectCrystal structureen_AU
dc.subjectOxygenen_AU
dc.subjectMultigroup theoryen_AU
dc.subjectMolecular dynamics methoden_AU
dc.subjectEnergyen_AU
dc.subjectSymmetryen_AU
dc.subjectNeutron diffractionen_AU
dc.titleTime-disordered crystal structure of AlPO4-5en_AU
dc.typeJournal Articleen_AU
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