Breaking the hard-sphere model with fluorite and antifluorite solid solutions

Using the hard-sphere model with the existing tabulated values of ionic radii to calculate the lattice parameters of minerals does not always match experimental data. An adaptation of this crystallographic model is proposed by considering the cations and anions as hard and soft close-packed spheres,...

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Autores principales: Vauchy, Romain, Hirooka, Shun, Watanabe, Masashi, Kato, Masato
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9908875/
https://www.ncbi.nlm.nih.gov/pubmed/36754970
http://dx.doi.org/10.1038/s41598-023-29326-0
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author Vauchy, Romain
Hirooka, Shun
Watanabe, Masashi
Kato, Masato
author_facet Vauchy, Romain
Hirooka, Shun
Watanabe, Masashi
Kato, Masato
author_sort Vauchy, Romain
collection PubMed
description Using the hard-sphere model with the existing tabulated values of ionic radii to calculate the lattice parameters of minerals does not always match experimental data. An adaptation of this crystallographic model is proposed by considering the cations and anions as hard and soft close-packed spheres, respectively. We demonstrate the relevance of this “hybrid model” by combining Pauling’s first rule with experimental unit-cell parameters of fluorite and antifluorite-structured systems to revise the ionic radii of their constitutive species.
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spelling pubmed-99088752023-02-10 Breaking the hard-sphere model with fluorite and antifluorite solid solutions Vauchy, Romain Hirooka, Shun Watanabe, Masashi Kato, Masato Sci Rep Article Using the hard-sphere model with the existing tabulated values of ionic radii to calculate the lattice parameters of minerals does not always match experimental data. An adaptation of this crystallographic model is proposed by considering the cations and anions as hard and soft close-packed spheres, respectively. We demonstrate the relevance of this “hybrid model” by combining Pauling’s first rule with experimental unit-cell parameters of fluorite and antifluorite-structured systems to revise the ionic radii of their constitutive species. Nature Publishing Group UK 2023-02-08 /pmc/articles/PMC9908875/ /pubmed/36754970 http://dx.doi.org/10.1038/s41598-023-29326-0 Text en © The Author(s) 2023, corrected publication 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Vauchy, Romain
Hirooka, Shun
Watanabe, Masashi
Kato, Masato
Breaking the hard-sphere model with fluorite and antifluorite solid solutions
title Breaking the hard-sphere model with fluorite and antifluorite solid solutions
title_full Breaking the hard-sphere model with fluorite and antifluorite solid solutions
title_fullStr Breaking the hard-sphere model with fluorite and antifluorite solid solutions
title_full_unstemmed Breaking the hard-sphere model with fluorite and antifluorite solid solutions
title_short Breaking the hard-sphere model with fluorite and antifluorite solid solutions
title_sort breaking the hard-sphere model with fluorite and antifluorite solid solutions
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9908875/
https://www.ncbi.nlm.nih.gov/pubmed/36754970
http://dx.doi.org/10.1038/s41598-023-29326-0
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