Jarvis, DM; Coak, MJ; Hamidov, H; Haines, CRS; Lampronti, GI; Liu, C; Deng, S; ... Saxena, SS; + view all Jarvis, DM; Coak, MJ; Hamidov, H; Haines, CRS; Lampronti, GI; Liu, C; Deng, S; Daisenberger, D; Allan, DR; Warren, MR; Wildes, AR; Saxena, SS; - view fewer (2023) Comparative structural evolution under pressure of powder and single crystals of the layered antiferromagnet FePS3. Physical Review B , 107 (5) , Article 054106. 10.1103/PhysRevB.107.054106.

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Abstract

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.

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