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Experimental charge density of grossular under pressure – a feasibility study
X-ray diffraction studies of crystals under pressure and quantitative experimental charge density analysis are among the most demanding types of crystallographic research. A successful feasibility study of the electron density in the mineral grossular under 1 GPa pressure conducted at the CRISTAL be...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7201277/ https://www.ncbi.nlm.nih.gov/pubmed/32431822 http://dx.doi.org/10.1107/S2052252520001955 |
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author | Gajda, Roman Stachowicz, Marcin Makal, Anna Sutuła, Szymon Parafiniuk, Jan Fertey, Pierre Woźniak, Krzysztof |
author_facet | Gajda, Roman Stachowicz, Marcin Makal, Anna Sutuła, Szymon Parafiniuk, Jan Fertey, Pierre Woźniak, Krzysztof |
author_sort | Gajda, Roman |
collection | PubMed |
description | X-ray diffraction studies of crystals under pressure and quantitative experimental charge density analysis are among the most demanding types of crystallographic research. A successful feasibility study of the electron density in the mineral grossular under 1 GPa pressure conducted at the CRISTAL beamline at the SOLEIL synchrotron is presented in this work. A single crystal was placed in a diamond anvil cell, but owing to its special design (wide opening angle), short synchrotron wavelength and the high symmetry of the crystal, data with high completeness and high resolution were collected. This allowed refinement of a full multipole model of experimental electron distribution. Results are consistent with the benchmark measurement conducted without a diamond-anvil cell and also with the literature describing investigations of similar structures. Results of theoretical calculations of electron density distribution on the basis of dynamic structure factors mimic experimental findings very well. Such studies allow for laboratory simulations of processes which take place in the Earth’s mantle. |
format | Online Article Text |
id | pubmed-7201277 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-72012772020-05-19 Experimental charge density of grossular under pressure – a feasibility study Gajda, Roman Stachowicz, Marcin Makal, Anna Sutuła, Szymon Parafiniuk, Jan Fertey, Pierre Woźniak, Krzysztof IUCrJ Research Papers X-ray diffraction studies of crystals under pressure and quantitative experimental charge density analysis are among the most demanding types of crystallographic research. A successful feasibility study of the electron density in the mineral grossular under 1 GPa pressure conducted at the CRISTAL beamline at the SOLEIL synchrotron is presented in this work. A single crystal was placed in a diamond anvil cell, but owing to its special design (wide opening angle), short synchrotron wavelength and the high symmetry of the crystal, data with high completeness and high resolution were collected. This allowed refinement of a full multipole model of experimental electron distribution. Results are consistent with the benchmark measurement conducted without a diamond-anvil cell and also with the literature describing investigations of similar structures. Results of theoretical calculations of electron density distribution on the basis of dynamic structure factors mimic experimental findings very well. Such studies allow for laboratory simulations of processes which take place in the Earth’s mantle. International Union of Crystallography 2020-03-07 /pmc/articles/PMC7201277/ /pubmed/32431822 http://dx.doi.org/10.1107/S2052252520001955 Text en © Gajda et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Papers Gajda, Roman Stachowicz, Marcin Makal, Anna Sutuła, Szymon Parafiniuk, Jan Fertey, Pierre Woźniak, Krzysztof Experimental charge density of grossular under pressure – a feasibility study |
title | Experimental charge density of grossular under pressure – a feasibility study |
title_full | Experimental charge density of grossular under pressure – a feasibility study |
title_fullStr | Experimental charge density of grossular under pressure – a feasibility study |
title_full_unstemmed | Experimental charge density of grossular under pressure – a feasibility study |
title_short | Experimental charge density of grossular under pressure – a feasibility study |
title_sort | experimental charge density of grossular under pressure – a feasibility study |
topic | Research Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7201277/ https://www.ncbi.nlm.nih.gov/pubmed/32431822 http://dx.doi.org/10.1107/S2052252520001955 |
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