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

材料科学高等研究所

研究成果: Article › 査読

59 被引用数 (Scopus)

抄録

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.

本文言語	English
ページ（範囲）	15538-15541
ページ数	4
ジャーナル	Chemical Communications
巻	51
号	85
DOI	https://doi.org/10.1039/c5cc06190c
出版ステータス	Published - 2015

ASJC Scopus subject areas

触媒
電子材料、光学材料、および磁性材料
セラミックおよび複合材料
化学 (全般)
表面、皮膜および薄膜
金属および合金
材料化学

文献へのアクセス

10.1039/c5cc06190c

他のファイルとリンク

引用スタイル

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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.",

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AU - Sun, Shijing

AU - Yamashita, Masahiro

AU - Walsh, Aron

AU - Cheetham, Anthony K.

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