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Rietveld refinement of MIL-160 and its structural flexibility upon H2O and N2 adsorption

DOI: 10.1002/ejic.201800323 DOI Help

Authors: Mohammad Wahiduzzaman (Universite de Montpellier) , Dirk Lenzen (Christian-Albrechts-Universitat zu Kiel) , Guillaume Maurin (Universite de Montpellier) , Norbert Stock (Christian-Albrechts-Universitat zu Kiel) , Michael Thomas Wharmby (Deutsches Elektronen-Synchrotron)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: European Journal Of Inorganic Chemistry

State: Published (Approved)
Published: July 2018
Diamond Proposal Number(s): 16502

Abstract: The porous metal‐organic framework (MOF) MIL‐160 [Al(OH)(O2C‐C4H2O‐CO2)] was investigated by means of high‐resolution powder X‐ray diffraction experiments using synchrotron radiation. The structures of the dehydrated, hydrated and nitrogen loaded forms of MIL‐160 are refined by the Rietveld method. The structure of the hydrated form, as postulated from solid state NMR and DFT calculations, is confirmed. The host‐guest and thermal responses of this compound are also investigated. Adsorption of water is found to induce a phase transition from I41/amd (the dehydrated structure) to I41md (the hydrated structure), mediated by flexibility of the MOF framework. Water molecules were observed to arrange themselves with an ice‐like geometry. Conversely, adsorption of more weakly interacting N2 into the structure or thermal treatment (cooling the sample from 400 to 80 K) leads to no phase transition, indicating that the phase transition is induced by the strong interactions of H2O with the framework. The accuracy of the refined structures is investigated by DFT calculations, which show very small deviations in the optimised atomic positions and lattice parameters.

Journal Keywords: Metal-organic frameworks; synchrotron powder diffraction; aluminium MOFs; water sorption; density functional theory

Subject Areas: Materials, Chemistry, Energy

Instruments: I11-High Resolution Powder Diffraction