title: Adsorbate-induced lattice deformation in IRMOF-74 series.
abstract: IRMOF-74 analogues are among the most widely studied metal-organic frameworks (MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice is rigid. This assumption guides the interpretation of experimental data, as changes in the crystal symmetry have so far been ignored as a possibility in the literature. Here, we report a deformation pattern, induced by the adsorption of argon, for IRMOF-74-V. This work has two main implications. First, we use molecular simulations to demonstrate that the IRMOF-74 series undergoes a deformation that is similar to the mechanism behind breathing MOFs, but is unique because the deformation pattern extends beyond a single unit cell of the original structure. Second, we provide an alternative interpretation of experimental small-angle X-ray scattering profiles of these systems, which changes how we view the fundamentals of adsorption in this MOF series.
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA.
authors.forename: Sudi
authors.identifier: 0000-0001-9950-6199
authors.initials: S
authors.lastname: Jawahery
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA.
authors.forename: Cory M
authors.initials: CM
authors.lastname: Simon
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA.
authors.forename: Efrem
authors.identifier: 0000-0001-5379-7031
authors.initials: E
authors.lastname: Braun
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA.
authors.forename: Matthew
authors.initials: M
authors.lastname: Witman
authors.affiliation: Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Switzerland.
authors.forename: Davide
authors.identifier: 0000-0002-3627-1561
authors.initials: D
authors.lastname: Tiana
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: Bess
authors.initials: B
authors.lastname: Vlaisavljevich
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA.|Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Switzerland.
authors.forename: Berend
authors.initials: B
authors.lastname: Smit