Issue 10, 2016

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

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

Supplementary files

Article information

Article type
Paper
Submitted
08 Way 2015
Accepted
13 Xim 2015
First published
13 Xim 2015

Dalton Trans., 2016,45, 4303-4308

Author version available

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements