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High-pressure behavior of bikitaite: An integrated theoretical and experimental approach
-
Orazio Ferro
,
Giovanna Vezzalini
Published/Copyright:
March 28, 2015
Abstract
Pressure-induced structural modifications in the zeolite bikitaite are studied by means of in situ synchrotron X-ray powder diffraction and ab initio molecular dynamics. The experimental cell parameters were refined up to 9 GPa, at which pressure we found reductions of 4.5, 4.5, 6.3, and 15% in a, b, c, and V, respectively. Minor variations were observed for the cell angles. Complete X-ray amorphization is not achieved in the investigated P range, moreover the P-induced effects on the bikitaite structure are completely reversible. Because it was possible to extract only the cell parameters from the powder patterns, the atomic coordinates at 5.7 and 9.0 GPa were obtained by means of Car-Parrinello simulations using the unit-cell parameters experimentally determined at these pressures. Analysis of the computational results for increasing pressures showed that the volume contraction is essentially due to rotations of the tetrahedra; the 8-ring channels become more circular; the pyroxene chain becomes more corrugated in the b-c plane; and the mean Li-O bond distances and coordination polyhedral volumes decrease with increasing pressure without significant distortion of the internal angles. The peculiar aspect of the bikitaite structure, i.e., the presence in the channels of a “floating” one-dimensional water chain, is only partially maintained at high pressure; the compression brings framework O atoms close enough to water hydrogen atoms to allow the formation of host-guest hydrogen bonds, without, however, destroying the one-dimensional chain.
Received: 2002-2-12
Accepted: 2002-5-11
Published Online: 2015-3-28
Published in Print: 2002-10-1
© 2015 by Walter de Gruyter Berlin/Boston
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Articles in the same Issue
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- Surface control vs. diffusion control during calcite dissolution: Dependence of step-edge velocity upon solution pH
- First-principles calculation of the infrared spectrum of lizardite
- Hard-mode infrared spectroscopy of perovskites across the CaTiO3-SrTiO3 solid solution
- Spectroscopic studies of spessartine from Brazilian pegmatites
- Order/disorder in natrolite group zeolites: A 29Si and 27Al MAS NMR study
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- Electron paramagnetic resonance spectroscopic study of synthetic fluorapatite: Part III. Structural characterization of sub-ppm-level Gd and Mn in minerals at W-band frequency
- Experimental determination of the equilibria: rutile + magnesite = geikielite + CO2 and zircon + 2 magnesite = baddeleyite + forsterite + 2 CO2
- Symplectites derived from metastable phases in martian basaltic meteorites
- Copper speciation in vapor-phase fluid inclusions from the Mole Granite, Australia
- Trace-element partitioning between vacancy-rich eclogitic clinopyroxene and silicate melt
- Fluorite particles inducing butterfly aggregates of incipient microperthite in alkali feldspar from a syenite, the Patagonian Andes, southern Chile
- Thermal stability and spectroscopic studies of zemkorite: A carbonate from the Venkatampalle kimberlite of southern India
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