High-pressure reversibility in a plastically flexible coordination polymer crystal

Xiaojiao Liu (), Adam A. L. Michalchuk (), Biswajit Bhattacharya (), Nobuhiro Yasuda, Franziska Emmerling and Colin R. Pulham
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Xiaojiao Liu: University of Edinburgh
Adam A. L. Michalchuk: Federal Institute for Materials Research and Testing (BAM)
Biswajit Bhattacharya: Federal Institute for Materials Research and Testing (BAM)
Nobuhiro Yasuda: Japan Synchrotron Radiation Research Institute (JASRI)
Franziska Emmerling: Federal Institute for Materials Research and Testing (BAM)
Colin R. Pulham: University of Edinburgh

Nature Communications, 2021, vol. 12, issue 1, 1-8

Abstract: Abstract Single crystals which exhibit mechanical flexibility are promising materials for advanced technological applications. Before such materials can be used, a detailed understanding of the mechanisms of bending is needed. Using single crystal X-ray diffraction and microfocus Raman spectroscopy, we study in atomic detail the high-pressure response of the plastically flexible coordination polymer [Zn(μ-Cl)2(3,5-dichloropyridine)2]n (1). Contradictory to three-point bending, quasi-hydrostatic compression of (1) is completely reversible, even following compression to over 9 GPa. A structural phase transition is observed at ca. 5 GPa. DFT calculations show this transition to result from the pressure-induced softening of low-frequency vibrations. This phase transition is not observed during three-point-bending. Microfocus synchrotron X-ray diffraction revealed that bending yields significant mosaicity, as opposed to compression. Hence, our studies indicate of overall disparate mechanical responses of bulk flexibility and quasi-hydrostatic compression within the same crystal lattice. We suspect this to be a general feature of plastically bendable materials.

Date: 2021
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DOI: 10.1038/s41467-021-24165-x

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