{"title":"Structural studies of hydrated rare earth nitrates within the stereoatomic model of crystal structures.","authors":"Anton V Savchenkov, Galina M Kuz'micheva","doi":"10.1107/S2052520624012071","DOIUrl":null,"url":null,"abstract":"<p><p>All crystal structures containing nitrate ions, water molecules and one of the rare earth (RE) metal atoms (La-Lu, Y, Sc) were extracted from the Inorganic Crystal Structure Database. The composition of the identified compounds is analyzed in terms of the number of coordinated and uncoordinated water molecules and nitrate ions. Among the resulting compounds, several isotypic and morphotropic series are observed. The structures were analyzed within the stereoatomic model of crystal structures. Coordination numbers of RE metals are calculated using the method of intersecting spheres. The variation of RE-O distances is analyzed over the entire series of metal atoms. Coordination modes of both nitrate ions and water molecules are established. Combinatorial topological types of Voronoi-Dirichlet polyhedra of rare earth metal atoms as coordination centers in the studied compounds are calculated.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"128-134"},"PeriodicalIF":1.3000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta crystallographica Section B, Structural science, crystal engineering and materials","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1107/S2052520624012071","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/22 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
All crystal structures containing nitrate ions, water molecules and one of the rare earth (RE) metal atoms (La-Lu, Y, Sc) were extracted from the Inorganic Crystal Structure Database. The composition of the identified compounds is analyzed in terms of the number of coordinated and uncoordinated water molecules and nitrate ions. Among the resulting compounds, several isotypic and morphotropic series are observed. The structures were analyzed within the stereoatomic model of crystal structures. Coordination numbers of RE metals are calculated using the method of intersecting spheres. The variation of RE-O distances is analyzed over the entire series of metal atoms. Coordination modes of both nitrate ions and water molecules are established. Combinatorial topological types of Voronoi-Dirichlet polyhedra of rare earth metal atoms as coordination centers in the studied compounds are calculated.
期刊介绍：
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.
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