ArticleInorganic chemistry2026
Mechanochemistry-Accessed MOF Polymorphism Revealed by an Integrated 3DED/DFT-Assisted Rietveld Analysis.
Article in Inorganic chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A combined 3DED, plane-wave DFT, and Rietveld refinement workflow uncovers the first example of interlayer-twisting polymorphism in a pillared MOF. While the parent material, PUM198, a Zn-based mixed-ligand MOF, was previously synthesized under solvothermal conditions, mechanochemistry selectively affords a new polymorph, PUM198-m. Although the two phases share identical composition and connectivity, they differ in symmetry, layer arrangement, pore architecture, and topology. Accessible only as a microcrystalline powder, PUM198-m is unsuitable for conventional single-crystal X-ray diffraction, and its flexibility and solvent-filled pores preclude structure solution from the XRPD data. The crystal structure was therefore derived from a multitechnique blueprint in which the starting model was derived from 3DED data and subsequently refined through iterative DFT-assisted Rietveld analysis to describe the as-synthesized, guest-loaded material. This integrated workflow provides a broadly applicable structural elucidation strategy for flexible MOFs that are mechanochemically synthesized, for which conventional crystallographic analysis fails.
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