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Local Structure and Dynamics in MPt(CN) 6 Prussian Blue Analogues

Harbourne, Elodie A.; Barker, Helena; Guéroult, Quentin; Cattermull, John; Nagle-Cocco, Liam A. V.; Roth, Nikolaj; Evans, John S. O.; Keen, David A.; Goodwin, Andrew L.

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Authors

Elodie A. Harbourne

Helena Barker

Quentin Guéroult

John Cattermull

Liam A. V. Nagle-Cocco

Nikolaj Roth

David A. Keen

Andrew L. Goodwin



Abstract

We use a combination of X-ray pair distribution function (PDF) measurements, lattice dynamical calculations, and ab initio density functional theory (DFT) calculations to study the local structure and dynamics in various MPt­(CN)6 Prussian blue analogues. In order to link directly the local distortions captured by the PDF with the lattice dynamics of this family, we develop and apply a new “interaction-space” PDF refinement approach. This approach yields effective harmonic force constants, from which the (experiment-derived) low-energy phonon dispersion relations can be approximated. Calculation of the corresponding Grüneisen parameters allows us to identify the key modes responsible for negative thermal expansion (NTE) as arising from correlated tilts of coordination octahedra. We compare our results against the phonon dispersion relations determined using DFT calculations, which identify the same NTE mechanism.

Citation

Harbourne, E., Barker, H., Guéroult, Q., Cattermull, J., Nagle-Cocco, L. A. V., Roth, N., …Goodwin, A. L. (2024). Local Structure and Dynamics in MPt(CN) 6 Prussian Blue Analogues. Chemistry of Materials, 36(11), 5796-5804. https://doi.org/10.1021/acs.chemmater.4c01013

Journal Article Type Article
Acceptance Date May 16, 2024
Online Publication Date May 30, 2024
Publication Date May 30, 2024
Deposit Date Jul 1, 2024
Publicly Available Date Jul 1, 2024
Journal Chemistry of Materials
Print ISSN 0897-4756
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 36
Issue 11
Pages 5796-5804
DOI https://doi.org/10.1021/acs.chemmater.4c01013
Public URL https://durham-repository.worktribe.com/output/2484092

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