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

Gregor Kieslich, Shohei Kumagai, Keith T. Butler, Takuro Okamura, Christopher H. Hendon, Shijing Sun, Masahiro Yamashita, Aron Walsh, Anthony K. Cheetham

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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.

LanguageEnglish
Pages15538-15541
Number of pages4
JournalChemical Communications
Volume51
Issue number85
Early online date1 Sep 2015
DOIs
StatusPublished - 4 Nov 2015

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formic acid
Polymorphism
Metals
Perovskite
Free energy
Entropy
Thermodynamics

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Kieslich, G., Kumagai, S., Butler, K. T., Okamura, T., Hendon, C. H., Sun, S., ... Cheetham, A. K. (2015). Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks. Chemical Communications, 51(85), 15538-15541. https://doi.org/10.1039/c5cc06190c

Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks. / Kieslich, Gregor; Kumagai, Shohei; Butler, Keith T.; Okamura, Takuro; Hendon, Christopher H.; Sun, Shijing; Yamashita, Masahiro; Walsh, Aron; Cheetham, Anthony K.

In: Chemical Communications, Vol. 51, No. 85, 04.11.2015, p. 15538-15541.

Research output: Contribution to journalArticle

Kieslich, G, Kumagai, S, Butler, KT, Okamura, T, Hendon, CH, Sun, S, Yamashita, M, Walsh, A & Cheetham, AK 2015, 'Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks' Chemical Communications, vol. 51, no. 85, pp. 15538-15541. https://doi.org/10.1039/c5cc06190c
Kieslich G, Kumagai S, Butler KT, Okamura T, Hendon CH, Sun S et al. Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks. Chemical Communications. 2015 Nov 4;51(85):15538-15541. https://doi.org/10.1039/c5cc06190c
Kieslich, Gregor ; Kumagai, Shohei ; Butler, Keith T. ; Okamura, Takuro ; Hendon, Christopher H. ; Sun, Shijing ; Yamashita, Masahiro ; Walsh, Aron ; Cheetham, Anthony K. / Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks. In: Chemical Communications. 2015 ; Vol. 51, No. 85. pp. 15538-15541.
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