Predicting Distortion Magnitudes in Prussian Blue Analogues.

ABSTRACT: 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 of PBAs and distinguishes their structural chemistry from that of other hybrid perovskites.

SUBMITTER: Cattermull J 

PROVIDER: S-EPMC10655185 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature