Predicting Distortion Magnitudes in Prussian Blue Analogues.
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ABSTRACT:
SUBMITTER: Cattermull J
PROVIDER: S-EPMC10655185 | biostudies-literature | 2023 Nov
REPOSITORIES: biostudies-literature
Publications
Predicting Distortion Magnitudes in Prussian Blue Analogues.
Cattermull John J Pasta Mauro M Goodwin Andrew L AL
Journal of the American Chemical Society 20231106
Based on simple electrostatic and harmonic potential considerations, we derive a straightforward expression linking the composition of a Prussian blue analogue (PBA) to its propensity to undergo collective structural distortions. We demonstrate the existence of a threshold value, below which PBAs are undistorted and above which PBAs distort by a degree that is controlled by a geometric tolerance factor. Our analysis rationalizes the presence, absence, and magnitude of distortions in a wide range ...[more]
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