Solvatomorphic diversity dictates the stability and solubility of metal–organic polyhedra

This paper presents a novel approach to understanding and exploiting solvatomorphism—the existence of multiple crystalline forms—within a unique class of materials called molybdenum(V)-based metal-organic polyhedra (MOPs).  

Using density functional theory (DFT), we predicted the stability of various solvatomorphic forms. These computational insights helped explain why different synthesis conditions led to distinct crystal structures with unique properties, such as solubility and stability.

This joint computational and experimental study demonstrates how modelling complements experimental results, providing the first steps towards understanding how to tune the solubility of MOPs to take advantage of their solvatomorphism for practical applications as electrolytes in electrochemical cells.

Authors: Ankit K. Yadav, Andrzej Gładysiak, Emma H. Wolpert, Alex M. Ganose, Bronson Samel-Garloff, Dipankar Koley, Kim E. Jelfs, Kyriakos C. Stylianou

DOI: 10.1039/D4SC05037A