Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66

Ana E. Platero-Prats, Andreas Mavrandonakis, Leighanne C. Gallington, Yangyang Liu, Joseph T. Hupp, Omar K. Farha, Christopher J. Cramer, Karena W. Chapman

Research output: Contribution to journalArticlepeer-review

62 Scopus citations


In situ pair distribution function (PDF) analyses and density functional theory (DFT) computations are used to probe local structural transitions of M6O8 nodes found in two metal organic frameworks (MOFs), NU-1000 and UiO-66, for M = Zr, Hf. Such transitions are found to occur without change to the global framework symmetry at temperatures within a range relevant to many potential MOF applications. For the particular M6(O)8 nodes studied here, the observed distortions can be mapped to polymorphic forms known for bulk ZrO2. In the MOF framework, however, node distortions are found to occur at substantially lower temperature than analogous distortions in bulk ZrO2 owing to the nanoscale nature of the former.

Original languageEnglish (US)
Pages (from-to)4178-4185
Number of pages8
JournalJournal of the American Chemical Society
Issue number12
StatePublished - Apr 20 2016

Bibliographical note

Funding Information:
This work was supported as part of the Inorganometallic Catalysis Design Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0012702. Work done at Argonne was performed using the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. We thank Mr. Joshua Borycz for technical assistance with some of the periodic calculations reported herein and also the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing resources that contributed to the research results reported within this paper. A.E.P.P. acknowledges a Beatriu de Pin?s fellowship (BP-DGR2014) from the Ministry of Economy and Knowledge from the Catalan Government.

Publisher Copyright:
© 2016 American Chemical Society.

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