تقرير
The importance of definitions in crystallography
| العنوان: | The importance of definitions in crystallography |
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| المؤلفون: | Anosova, Olga, Kurlin, Vitaliy, Senechal, Marjorie |
| المصدر: | Published in IUCrJ, v.11 (4), 2024 |
| سنة النشر: | 2024 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, 51F20, 51N20, 51K05 |
| الوصف: | This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons require rigorously defined classifications in crystallography and beyond. Since crystal structures are determined in a rigid form, their strongest equivalence in practice is rigid motion, which is a composition of translations and rotations in 3-dimensional space. Conventional representations based on reduced cells and standardizations theoretically distinguish all periodic crystals. However, all cell-based representations are inherently discontinuous under almost any atomic displacement that can arbitrarily scale up a reduced cell. Hence comparing millions of known structures in materials databases needs continuous distance metrics. Comment: 10 pages, 10 figures. The latest version is maintained at https://kurlin.org/research-papers.php#IUCrJ2024 |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1107/S2052252524004056 |
| URL الوصول: | http://arxiv.org/abs/2406.12894 |
| رقم الأكسشن: | edsarx.2406.12894 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1107/S2052252524004056 |
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