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

Research output: Contribution to journalArticle

48 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)15538-15541
Number of pages4
JournalChemical Communications
Volume51
Issue number85
DOIs
Publication statusPublished - 2015 Jan 1

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formic acid
Polymorphism
Metals
Perovskite
Free energy
Entropy
Thermodynamics

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

Cite this

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
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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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

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, 01.01.2015, p. 15538-15541.

Research output: Contribution to journalArticle

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AU - Sun, Shijing

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AU - Walsh, Aron

AU - Cheetham, Anthony K.

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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 Jan 1;51(85):15538-15541. https://doi.org/10.1039/c5cc06190c