High-pressure reversibility in a plastically flexible coordination polymer crystal

Xiaojiao Liu*, Adam A.L. Michalchuk, Biswajit Bhattacharya, Nobuhiro Yasuda, Franziska Emmerling, Colin R. Pulham

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Article number3871
JournalNature Communications
Issue number1
Early online date23 Jun 2021
Publication statusE-pub ahead of print - 23 Jun 2021


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