Skip navigation
Skip navigation

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


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]

CollectionsANU Research Publications
Date published: 2017
Type: Journal article
Source: Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b06415


File Description SizeFormat Image
01_Cortie_Time-Disordered_Crystal_2017.pdf3.31 MBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator