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Tracing electron density changes in langbeinite under pressure

Pressure is well known to dramatically alter physical properties and chemical behaviour of materials, much of which is due to the changes in chemical bonding that accompany compression. Though it is relatively easy to comprehend this correlation in the discontinuous compression regime, where phase t...

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Autores principales: Gajda, Roman, Zhang, Dongzhou, Parafiniuk, Jan, Dera, Przemysław, Woźniak, Krzysztof
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8733888/
https://www.ncbi.nlm.nih.gov/pubmed/35059218
http://dx.doi.org/10.1107/S2052252521012628
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author Gajda, Roman
Zhang, Dongzhou
Parafiniuk, Jan
Dera, Przemysław
Woźniak, Krzysztof
author_facet Gajda, Roman
Zhang, Dongzhou
Parafiniuk, Jan
Dera, Przemysław
Woźniak, Krzysztof
author_sort Gajda, Roman
collection PubMed
description Pressure is well known to dramatically alter physical properties and chemical behaviour of materials, much of which is due to the changes in chemical bonding that accompany compression. Though it is relatively easy to comprehend this correlation in the discontinuous compression regime, where phase transformations take place, understanding of the more subtle continuous compression effects is a far greater challenge, requiring insight into the finest details of electron density redistribution. In this study, a detailed examination of quantitative electron density redistribution in the mineral langbeinite was conducted at high pressure. Langbeinite is a potassium magnesium sulfate mineral with the chemical formula [K(2)Mg(2)(SO(4))(3)], and crystallizes in the isometric tetartoidal (cubic) system. The mineral is an ore of potassium, occurs in marine evaporite deposits in association with carnallite, halite and sylvite, and gives its name to the langbeinites, a family of substances with the same cubic structure, a tetrahedral anion, and large and small cations. Single-crystal X-ray diffraction data for langbeinite have been collected at ambient pressure and at 1 GPa using a combination of in-house and synchrotron techniques. Experiments were complemented by theoretical calculations within the pressure range up to 40 GPa. On the basis of changes in structural and thermal parameters, all ions in the langbeinite structure can be grouped into ‘soft’ (potassium cations and oxygens) and ‘hard’ (sulfur and magnesium). This analysis emphasizes the importance of atomic basins as a convenient tool to analyse the redistribution of electron density under external stimuli such as pressure or temperature. Gradual reduction of completeness of experimental data accompanying compression did not significantly reduce the quality of structural, electronic and thermal parameters obtained in experimental quantitative charge density analysis.
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spelling pubmed-87338882022-01-19 Tracing electron density changes in langbeinite under pressure Gajda, Roman Zhang, Dongzhou Parafiniuk, Jan Dera, Przemysław Woźniak, Krzysztof IUCrJ Research Papers Pressure is well known to dramatically alter physical properties and chemical behaviour of materials, much of which is due to the changes in chemical bonding that accompany compression. Though it is relatively easy to comprehend this correlation in the discontinuous compression regime, where phase transformations take place, understanding of the more subtle continuous compression effects is a far greater challenge, requiring insight into the finest details of electron density redistribution. In this study, a detailed examination of quantitative electron density redistribution in the mineral langbeinite was conducted at high pressure. Langbeinite is a potassium magnesium sulfate mineral with the chemical formula [K(2)Mg(2)(SO(4))(3)], and crystallizes in the isometric tetartoidal (cubic) system. The mineral is an ore of potassium, occurs in marine evaporite deposits in association with carnallite, halite and sylvite, and gives its name to the langbeinites, a family of substances with the same cubic structure, a tetrahedral anion, and large and small cations. Single-crystal X-ray diffraction data for langbeinite have been collected at ambient pressure and at 1 GPa using a combination of in-house and synchrotron techniques. Experiments were complemented by theoretical calculations within the pressure range up to 40 GPa. On the basis of changes in structural and thermal parameters, all ions in the langbeinite structure can be grouped into ‘soft’ (potassium cations and oxygens) and ‘hard’ (sulfur and magnesium). This analysis emphasizes the importance of atomic basins as a convenient tool to analyse the redistribution of electron density under external stimuli such as pressure or temperature. Gradual reduction of completeness of experimental data accompanying compression did not significantly reduce the quality of structural, electronic and thermal parameters obtained in experimental quantitative charge density analysis. International Union of Crystallography 2021-12-23 /pmc/articles/PMC8733888/ /pubmed/35059218 http://dx.doi.org/10.1107/S2052252521012628 Text en © Roman Gajda et al. 2022 https://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.
spellingShingle Research Papers
Gajda, Roman
Zhang, Dongzhou
Parafiniuk, Jan
Dera, Przemysław
Woźniak, Krzysztof
Tracing electron density changes in langbeinite under pressure
title Tracing electron density changes in langbeinite under pressure
title_full Tracing electron density changes in langbeinite under pressure
title_fullStr Tracing electron density changes in langbeinite under pressure
title_full_unstemmed Tracing electron density changes in langbeinite under pressure
title_short Tracing electron density changes in langbeinite under pressure
title_sort tracing electron density changes in langbeinite under pressure
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8733888/
https://www.ncbi.nlm.nih.gov/pubmed/35059218
http://dx.doi.org/10.1107/S2052252521012628
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