10.1021/acs.jpcc.6b11594.s004 Jean-Marc Thibaud Jean-Marc Thibaud Jérôme Rouquette Jérôme Rouquette Patrick Hermet Patrick Hermet Kamil Dziubek Kamil Dziubek Federico A. Gorelli Federico A. Gorelli Mario Santoro Mario Santoro Gaston Garbarino Gaston Garbarino Frederico G. Alabarse Frederico G. Alabarse Olivier Cambon Olivier Cambon Francesco Di Renzo Francesco Di Renzo Arie van der Lee Arie van der Lee Julien Haines Julien Haines High-Pressure Phase Transition, Pore Collapse, and Amorphization in the Siliceous 1D Zeolite, TON American Chemical Society 2017 amorphization nonpenetrating pressure-transmitting media 1- D pore system pore Cmc 2 1 phase Siliceous 1 D Zeolite Cmc 2 1 GPa High-Pressure Phase Transition DFT calculations Pbn 2 1 phase transition siliceous zeolite TON Pbn 2 1 structure 2017-02-13 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/High-Pressure_Phase_Transition_Pore_Collapse_and_Amorphization_in_the_Siliceous_1D_Zeolite_TON/4678849 The siliceous zeolite TON with a 1-D pore system was studied at high pressure by X-ray diffraction, infrared spectroscopy, and DFT calculations. The behavior of this material was investigated using nonpenetrating pressure-transmitting media. Under these conditions, a phase transition from the <i>Cmc</i>2<sub>1</sub> to a <i>Pbn</i>2<sub>1</sub> structure occurs at close to 0.6 GPa with doubling of the primitive unit cell based on Rietveld refinements. The pores begin to collapse with a strong increase in their ellipticity. Upon decreasing the pressure below this value the initial structure was not recovered. DFT calculations indicate that the initial empty pore <i>Cmc</i>2<sub>1</sub> phase is dynamically unstable. Irreversible, progressive pressure-induced amorphization occurs upon further increases in pressure up to 21 GPa. These changes are confirmed in the mid- and far-infrared spectra by peak splitting at the <i>Cmc</i>2<sub>1</sub> to <i>Pbn</i>2<sub>1</sub> phase transition and strong peak broadening at high pressure due to amorphization.