A predictive computational study of AlPO4-14: crystal structure and framework stability of the template-free AlPO4-14 from its as-synthesised templated form

Stéphanie Girard; Caroline Mellot Draznieks; Julian D. Gale; Gérard Férey

doi:10.1039/B003344H

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A predictive computational study of AlPO₄-14: crystal structure and framework stability of the template-free AlPO₄-14 from its as-synthesised templated form

Stéphanie Girard,^a Caroline Mellot Draznieks,*^a Julian D. Gale^b and Gérard Férey^a

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* Corresponding authors

^a Institut Lavoisier, UMR CNRS 8637, Université de Versailles St-Quentin, 45 avenue des Etats-Unis, Versailles Cedex, France.
E-mail: mellot@chimie.uvsq.fr

^b Department of Chemistry, Imperial College of Science Technology and Medicine, South Kensington, UK

Abstract

The crystal structure of AlPO₄-14 in its calcined form was predicted using lattice energy minimisation and an initial model derived from its as-synthesised templated form, highlighting the possibility of using computational approaches for exploring thermodynamic stabilities of as-synthesised open-framework structures upon template extraction.

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Article information

DOI: https://doi.org/10.1039/B003344H
Article type: Communication
Submitted: 25 Apr 2000
Accepted: 25 May 2000
First published: 13 Jun 2000

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Chem. Commun., 2000, 1161-1162

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A predictive computational study of AlPO₄-14: crystal structure and framework stability of the template-free AlPO₄-14 from its as-synthesised templated form

S. Girard, C. M. Draznieks, J. D. Gale and G. Férey, Chem. Commun., 2000, 1161 DOI: 10.1039/B003344H

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Chemical Communications

A predictive computational study of AlPO₄-14: crystal structure and framework stability of the template-free AlPO₄-14 from its as-synthesised templated form

Abstract

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A predictive computational study of AlPO₄-14: crystal structure and framework stability of the template-free AlPO₄-14 from its as-synthesised templated form

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