2023年2月8日
Breaking the hard-sphere model with fluorite and antifluorite solid solutions
Scientific Reports
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- 巻
- 13
- 号
- 1
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1038/s41598-023-29326-0
- 出版者・発行元
- Springer Science and Business Media {LLC}
Abstract
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.
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.
- リンク情報
- ID情報
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- DOI : 10.1038/s41598-023-29326-0
- ISSN : 2045-2322
- eISSN : 2045-2322
- ORCIDのPut Code : 128779700