2024
DOI: 10.1021/acs.chemmater.4c01013
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Local Structure and Dynamics in MPt(CN)6 Prussian Blue Analogues

Elodie A. Harbourne,
Helena Barker,
Quentin Guéroult
et al.

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 (expe… Show more

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