Issue 85, 2015

Role of entropic effects in controlling the polymorphism in formate ABX3 metal–organic frameworks

Abstract

Polymorphism in formate-based dense metal–organic frameworks with the general formula ABX3 is predicted by quantum chemical calculations and confirmed experimentally. In particular [NH3NH2]Zn(HCOO)3 crystallizes in two different polymorphs, a perovskite-like framework and a chiral structure with hexagonal channels. A detailed thermodynamic analysis reveals that both structures are very close in free energy and that entropy driven effects are responsible for stabilizing the channel structure.

Graphical abstract: Role of entropic effects in controlling the polymorphism in formate ABX3 metal–organic frameworks

Supplementary files

Article information

Article type
Communication
Submitted
23 Jul 2015
Accepted
01 Sep 2015
First published
01 Sep 2015
This article is Open Access
Creative Commons BY license

Chem. Commun., 2015,51, 15538-15541

Author version available

Role of entropic effects in controlling the polymorphism in formate ABX3 metal–organic frameworks

G. Kieslich, S. Kumagai, K. T. Butler, T. Okamura, C. H. Hendon, S. Sun, M. Yamashita, A. Walsh and A. K. Cheetham, Chem. Commun., 2015, 51, 15538 DOI: 10.1039/C5CC06190C

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