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

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

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 hex...

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2015-11, Vol.51 (85), p.15538-15541
Hauptverfasser: Kieslich, Gregor, Kumagai, Shohei, Butler, Keith T, Okamura, Takuro, Hendon, Christopher H, Sun, Shijing, Yamashita, Masahiro, Walsh, Aron, Cheetham, Anthony K
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Sprache:eng
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Zusammenfassung: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.
ISSN:1364-548X
DOI:10.1039/c5cc06190c