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We have theoretically investigated the elastic properties of threetopologically identical zeolitic imidazolate frameworks: ZIF-4, ZIF-62 andTIF-4, by means of ab initio calculations. The ZIFs are a subset of metalorganic frameworks (MOFs), whose versatile functionality is providing excitingopportunities in solid state science. Understanding the relationship betweenstructure and elastic properties of hybrid materials is making it possible todevelop a new generation of functional materials. In this work we havedetermined the bulk ($K$), shear ($G$) and Young's moduli ($E$), together withPoisson's ratio($\upsilon$), and the universal elastic anisotropy index($A$$^{\textbf{U}}$) from the computed elastic coefficients. Tensorial analysisof the elastic constants reveals unusual and highly anisotropic elasticbehaviour. All three materials exhibit low Young's and shear moduli. Inaddition, their flexibility incorporates regions of negative Poisson's ratio(NPR) and negative linear compressibility (NLC). The elastic properties ofthese ZIF crystals are are affected by the substituted organic linkages.

Quantum chemical calculations to elucidate the electronic and elastic properties of topologically equivalent metal organic frameworks