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The "template" effect of the extra-framework content on zeolite compression: The case of yugawaralite

¹ DSCA, Universita’ dell’Insubria, via Lucini 3, I-22100 Como, Italy
² Dipartimento di Scienze della Terra, Largo S. Eufemia, 19, I-41100 Modena, Italy
³ Dipartimento di Scienze della Terra, Salita Sperone 31, I-98166 Messina, S. Agata, Italy

Correspondence: ^* E-mail: simonaq{at}unimo.it

The microscopic behavior of the Ca-zeolite yugawaralite has been studied by ab initio molecular dynamics simulations adopting experimental cell parameters obtained at pressures up to ~9 GPa. Pressure-induced volume contraction occurs via rotations of quasi-rigid TO₄ tetrahedra that reduce the size of the channels in which the extra-framework species are located. Such rotations are governed by deformation of the coordination polyhedron of Ca, which is made up of water and framework O atoms. Contraction of the Ca-H₂O distances is favored at moderate pressure; at higher pressure the shortening of Ca-framework O atom distances becomes prevalent. The hydrogen bond network plays a fundamental role in the overall response to pressure. Our results indicate that the high-P-induced deformation of the framework structure is strictly correlated to the extra-framework species that act as "templates" in the compression process.

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