Comparative structural evolution under pressure of powder and single crystals of the layered antiferromagnet FePS3

David M. Jarvis, Matthew J. Coak, Hayrullo Hamidov, Charles R. S. Haines, Giulio I. Lampronti, Cheng Liu, Shiyu Deng, Dominik Daisenberger, David R. Allan, Mark R. Warren, Andrew R. Wildes, Siddharth S. Saxena

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FePS3 is a layered magnetic van der Waals compound that undergoes a Mott insulator-metal transition under applied pressure. The transition has an associated change in the crystal symmetry and magnetic structure. Understanding the underlying physics of these transitions requires a detailed understanding of the crystal structure as a function of pressure. Two conflicting models have previously been proposed for the evolution of the structure with pressure. To settle the disagreement, we present a study of the pressure-dependent crystal structures using both single-crystal and powder x-ray diffraction measurements. We show unambiguously that the highest-pressure transition involves a collapse of the interplanar spacing, along with an increase in symmetry from a monoclinic to a trigonal space group, to the exclusion of other models. Our collected results are crucial for understanding high-pressure behavior in these materials and demonstrate a clear and complete methodology for exploring complex two-dimensional material structures under pressure.
Original languageEnglish
Article number054106
JournalPhysical Review B
Issue number5
Publication statusPublished - 14 Feb 2023

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