Spahr, Dominik, Stękiel, Michał, Zimmer, Dominik et al. (8 more authors) (2020) Pressure-induced Pb-Pb bonding and phase transition in Pb2SnO4. Acta crystallographica Section B, Structural science, crystal engineering and materials. pp. 979-991. ISSN 2052-5206
Abstract
High-pressure single-crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator-to-semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory-based calculations show that at ambient conditions the channels in the structure host the stereochemically-active Pb 6s2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.
Metadata
Authors/Creators: |
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Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 07 Mar 2022 13:30 |
Last Modified: | 06 Dec 2023 14:37 |
Published Version: | https://doi.org/10.1107/S205252062001238X |
Status: | Published |
Refereed: | Yes |
Identification Number: | https://doi.org/10.1107/S205252062001238X |