Pressure-induced isosymmetric phase transition in biurea

Craig L. Bull, Nicholas P. Funnell, Christopher J. Ridley, Colin R. Pulham, Paul L. Coster, James P. Tellam, William G. Marshall

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

We report a pressure-induced transition to a new crystalline phase of biurea (C2D6N4O2). Neutron-powder diffraction and Raman spectra, measured up to 3.89 GPa reveal this transition to be isosymmetric, where substantial intramolecular reorientation leads to an abrupt decrease in unit cell volume at ∼0.6 GPa and an increase in some intermolecular contact distances. DFT and vibrational energy calculations suggest that the ambient pressure phase is stabilised by zero point energy and entropy, until the pressure-volume-driven transition at 0.6 GPa.

Original languageEnglish
Pages (from-to)5872-5881
Number of pages10
JournalCrystEngComm
Volume21
Issue number39
DOIs
StatePublished - 2019
Externally publishedYes

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