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Time-Disordered Crystal Structure of AlPO4-5

Cortie, David; McBride, Bethany; Narayanan, Narendirakumar; de Souza, N. R.; Avdeev, Maxim; Mole, Richard A.; McIntyre, Garry J; Kearley, Gordon; Withers, Raymond; Yu, Dehong; Liu, Yun

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Modern 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...[Show more]

dc.contributor.authorCortie, David
dc.contributor.authorMcBride, Bethany
dc.contributor.authorNarayanan, Narendirakumar
dc.contributor.authorde Souza, N. R.
dc.contributor.authorAvdeev, Maxim
dc.contributor.authorMole, Richard A.
dc.contributor.authorMcIntyre, Garry J
dc.contributor.authorKearley, Gordon
dc.contributor.authorWithers, Raymond
dc.contributor.authorYu, Dehong
dc.contributor.authorLiu, Yun
dc.date.accessioned2020-09-18T01:26:21Z
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/1885/210625
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.
dc.description.sponsorshipD. L. Cortie thanks Ramzi Kutteh for helpful discussions. Yun Liu acknowledges the support of the Australian Research Council. B. R. McBride is supported by an Australian Government Research Training Program (RTP) Scholarship.
dc.format.mimetypeapplication/pdf
dc.language.isoen_AU
dc.publisherAmerican Chemical Society
dc.rights© 2017 American Chemical Society
dc.sourceJournal of Physical Chemistry C
dc.titleTime-Disordered Crystal Structure of AlPO4-5
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume121
dc.date.issued2017
local.identifier.absfor030606 - Structural Chemistry and Spectroscopy
local.identifier.absfor020403 - Condensed Matter Modelling and Density Functional Theory
local.identifier.ariespublicationu4351680xPUB25
local.publisher.urlhttp://pubs.acs.org/journal/jpccck/about.html
local.type.statusPublished Version
local.contributor.affiliationCortie, David, College of Science, ANU
local.contributor.affiliationMcBride, Bethany, College of Science, ANU
local.contributor.affiliationNarayanan, Narendirakumar, College of Science, ANU
local.contributor.affiliationde Souza, N. R., ANSTO
local.contributor.affiliationAvdeev, Maxim, Australian Nuclear Science and Technology Organisation
local.contributor.affiliationMole, Richard A., The Bragg Institute, Australian Nuclear Science and Technology Organisation
local.contributor.affiliationMcIntyre, Garry J, Australian Nuclear Science and Technology Organisation
local.contributor.affiliationKearley, Gordon , Australian Nuclear Science and Technology Organisation
local.contributor.affiliationWithers, Raymond, College of Science, ANU
local.contributor.affiliationYu, Dehong, Australian Nuclear Science and Technology Organisation
local.contributor.affiliationLiu, Yun, College of Science, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue34
local.bibliographicCitation.startpage18762
local.bibliographicCitation.lastpage18770
local.identifier.doi10.1021/acs.jpcc.7b06415
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2020-06-23T00:55:30Z
local.identifier.scopusID2-s2.0-85028665956
CollectionsANU Research Publications

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