RIGID UNIT MODES AT HIGH PRESSURE: AN EXPLORATIVE STUDY OF A FIBROUS ZEOLITE-LIKE FRAMEWORK WITH EDI TOPOLOGY
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dc.contributor.author | Gatta G.D. | |
dc.contributor.author | Wells S.A. | |
dc.date.accessioned | 2022-11-11T08:24:05Z | |
dc.date.available | 2022-11-11T08:24:05Z | |
dc.date.issued | 2004 | |
dc.identifier | https://www.elibrary.ru/item.asp?id=14529533 | |
dc.identifier.citation | Physics and Chemistry of Minerals, 2004, 31, 8, 465-474 | |
dc.identifier.issn | 0342-1791 | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/39638 | |
dc.description.abstract | We report a comparative study on the high pressure (HP) structural behaviour of a fibrous zeolite (with EDI topology) on the basis of rigid unit modes (RUM) modelling and previously published single-crystal X-ray diffraction. HP single-crystal diffraction data lead to a more precise determination of the elastic parameters (axial and volume compressibilities) useful to define the equation-of-state under isothermal conditions, and the structural refinements are useful to describe the main deformation mechanisms of the Si/Al framework and extra-framework content at high pressure. The RUM modelling is applied to simulate the compressive behaviour of the framework, under hydrostatic and non-hydrostatic conditions, using a minimum number of parameters, and to describe the deformation mechanism intuitively in terms of the rotations of the SiO4 polyhedra. The local and global P-induced deformation mechanisms of the Si/Al framework observed in experiment (channel ellipticity, SBU rotation) are well reproduced by RUM modelling. The simulation of uniaxial compression (non-hydrostatic conditions) shows an interesting result on the structural behaviour. This comparative study tests the reliability of the RUM modelling in open-framework silicates with a complicated crystal structure. | |
dc.subject | Fibrous zeolite | |
dc.subject | Edingtonite | |
dc.subject | High pressure single-crystal X-ray diffraction | |
dc.subject | Rigid unit modes | |
dc.title | RIGID UNIT MODES AT HIGH PRESSURE: AN EXPLORATIVE STUDY OF A FIBROUS ZEOLITE-LIKE FRAMEWORK WITH EDI TOPOLOGY | |
dc.type | Статья |
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