High-Pressure Structural Behavior of para-Xylene

Sumit Konar*, Claire L. Hobday, Craig L. Bull, Nicholas P. Funnell, Qi Feng Chan, Angela Fong, Nurunnisa Atceken, Colin R. Pulham

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


A high-pressure neutron powder diffraction study was conducted on perdeuterated para-xylene (C8D10). para-Xylene crystallizes in the monoclinic crystal system (space group P21/n) at ambient temperature and ca. 0.1 GPa. The structure is consistent with the known low-temperature form. No further phase transitions were observed in the pressure range 0.11(1)-4.72(2) GPa. A complementary high-pressure single-crystal diffraction experiment was performed on hydrogenous para-xylene confirming the assigned space group P21/n. An isothermal equation of state was obtained [bulk modulus, B0 = 3.5(4) GPa] and structural changes of the material have been investigated as a function of pressure. This experimental study is supported by dispersion-corrected density functional theory calculations.

Original languageEnglish
JournalCrystal Growth and Design
Early online date27 Apr 2022
Publication statusE-pub ahead of print - 27 Apr 2022


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