Charge density redistribution with pressure in a zeolite framework

As a result of external compression applied to crystals, ions relax, in addition to shortening the bond lengths, by changing their shape and volume. Modern mineralogy is founded on spherical atoms, i.e., the close packing of spheres, ionic or atomic radii, and Pauling and Goldschmidt rules. More adv...

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Bibliographic Details
Published in:Scientific reports 2023-01, Vol.13 (1), p.1609-1609, Article 1609
Main Authors: Stachowicz, Marcin, Gajda, Roman, Huć, Agnieszka, Parafiniuk, Jan, Makal, Anna, Sutuła, Szymon, Fertey, Pierre, Woźniak, Krzysztof
Format: Article
Language:English
Subjects:
639/638
704/2151
Cations
Compression
Crystallography
Crystals
Earth mantle
Elastic properties
Humanities and Social Sciences
Ions
Mineralogy
Minerals
multidisciplinary
Pressure
Quantitative research
Science
Science (multidisciplinary)
Zeolites
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Summary:As a result of external compression applied to crystals, ions relax, in addition to shortening the bond lengths, by changing their shape and volume. Modern mineralogy is founded on spherical atoms, i.e., the close packing of spheres, ionic or atomic radii, and Pauling and Goldschmidt rules. More advanced, quantum crystallography has led to detailed quantitative studies of electron density in minerals. Here we innovatively apply it to high-pressure studies up to 4.2 GPa of the mineral hsianghualite. With external pressure, electron density redistributes inside ions and among them. For most ions, their volume decreases; however, for silicon volume increases. With growing pressure, we observed the higher contraction of cations in bonding directions, but a slighter expansion towards nonbonding directions. It is possible to trace the spatial redistribution of the electron density in ions even at the level of hundredths parts of an electron per cubic angstrom. This opens a new perspective to experimentally characterise mineral processes in the Earth’s mantle. The use of diamond anvil cells with quantum crystallography offers more than interatomic distances and elastic properties of minerals. Interactions, energetic features, a branch so far reserved only to the first principle DFT calculations at ultra-high-pressures, become available experimentally.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-023-28350-4