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Issue 10, 2016
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High pressure behaviour and elastic properties of a dense inorganic–organic framework

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Abstract

The high pressure behaviour of a cubic dense inorganic–organic framework [DABCOH22+][K(ClO4)3] (DABCOH22+ = diazabicyclo[2.2.2]octane-1,4-diium) has been systematically studied via synchrotron X-ray powder diffraction, over the range of 0–3.12 GPa. The framework [DABCOH22+][K(ClO4)3] shows a more rigid response, with a bulk modulus of 30(1) GPa and an axial compressibility of 7.6(4) × 10−3 GPa−1, compared with ZIF-8 and the dense hybrid solar cell perovskite CH3NH3PbI3. Density functional theory calculations reveal that the structural change in [DABCOH22+][K(ClO4)3] is attributed to the contraction of the KO12 polyhedra, which consequently results in the rotation of the perchlorate linkers and synergistic movement of the DABCOH22+ guest. Further extensive theoretical calculations of full elastic tensors give full mapping of the Young's moduli, shear moduli and Poisson's ratios of [DABCOH22+][K(ClO4)3], which are in the range of 31.6–36.6, 12.3–14.6 GPa and 0.2–0.32, respectively. The Young's and shear moduli of [DABCOH22+][K(ClO4)3] are larger than those of cubic MOF-5, ZIF-8 and CH3NH3PbI3. In addition, the narrow range of Poisson's ratios in [DABCOH22+][K(ClO4)3] indicates its very isotropic nature in response to biaxial stress.

Graphical abstract: High pressure behaviour and elastic properties of a dense inorganic–organic framework

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The article was received on 08 Sep 2015, accepted on 13 Nov 2015 and first published on 13 Nov 2015


Article type: Paper
DOI: 10.1039/C5DT03505H
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Dalton Trans., 2016,45, 4303-4308

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    High pressure behaviour and elastic properties of a dense inorganic–organic framework

    G. Feng, X. Jiang, W. Wei, P. Gong, L. Kang, Z. Li, Y. Li, X. Li, X. Wu, Z. Lin, W. Li and P. Lu, Dalton Trans., 2016, 45, 4303
    DOI: 10.1039/C5DT03505H

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