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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

Description

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
URI: http://hdl.handle.net/1885/210625
Source: Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.7b06415

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