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

doi:10.1039/c5cc06190c

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

65 Citations (SciVal)

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 language	English
Pages (from-to)	15538-15541
Number of pages	4
Journal	Chemical Communications
Volume	51
Issue number	85
Early online date	1 Sept 2015
DOIs	https://doi.org/10.1039/c5cc06190c
Publication status	Published - 4 Nov 2015

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10.1039/c5cc06190c

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title = "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.",

author = "Gregor Kieslich and Shohei Kumagai and Butler, \{Keith T.\} and Takuro Okamura and Hendon, \{Christopher H.\} and Shijing Sun and Masahiro Yamashita and Aron Walsh and Cheetham, \{Anthony K.\}",

year = "2015",

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language = "English",

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T1 - Role of entropic effects in controlling the polymorphism in formate ABX3 metal-organic frameworks

AU - Kieslich, Gregor

AU - Kumagai, Shohei

AU - Butler, Keith T.

AU - Okamura, Takuro

AU - Hendon, Christopher H.

AU - Sun, Shijing

AU - Yamashita, Masahiro

AU - Walsh, Aron

AU - Cheetham, Anthony K.

PY - 2015/11/4

Y1 - 2015/11/4

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84944200620

UR - http://dx.doi.org/10.1039/c5cc06190c

U2 - 10.1039/c5cc06190c

DO - 10.1039/c5cc06190c

M3 - Article

AN - SCOPUS:84944200620

SN - 1359-7345

VL - 51

SP - 15538

EP - 15541

JO - Chemical Communications

JF - Chemical Communications

IS - 85

ER -

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

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Multi-Scale Modelling of Hybrid Perovskites for Solar Cells

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

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Multi-Scale Modelling of Hybrid Perovskites for Solar Cells

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