{"title":"无序构造硅酸盐中Si/Al分布规律的建模——基于GIS框架型的沸石应用。","authors":"Montauban Moreira de Oliveira, Jean Guillaume Eon","doi":"10.1107/S2053273325006217","DOIUrl":null,"url":null,"abstract":"<p><p>As an extension of a previous work, we analyse ordered and disordered Si/Al distributions in a few tectosilicates. The method is based on an analysis of the inter-relations between maximal independent sets in a labelled quotient graph of the net. The analysis suggests the presence of specific disordered substructures, called here alveoli, coexisting with fully ordered parts, defining partial order in submicroscopic domains. The method is first illustrated with bikitaite, chabazite and analcime and fully developed for natural zeolites with the GIS framework type. We show that the principle of maximal independence applied to the labelled quotient graph of the net gis can be used to justify composition and order/disorder of the two ordered phases gismondine and amicite and of the disordered phases garronite and gobbinsite. To this list of natural zeolites, we add the disordered, synthetic Na-P2 phase. The results are in good agreement with published <sup>29</sup>Si magic-angle spinning NMR data for bikitaite, chabazite and analcime.</p>","PeriodicalId":106,"journal":{"name":"Acta Crystallographica Section A: Foundations and Advances","volume":" ","pages":"353-370"},"PeriodicalIF":1.8000,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Modelling regularity of Si/Al distributions in disordered tectosilicates - application to zeolites with the GIS framework type.\",\"authors\":\"Montauban Moreira de Oliveira, Jean Guillaume Eon\",\"doi\":\"10.1107/S2053273325006217\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>As an extension of a previous work, we analyse ordered and disordered Si/Al distributions in a few tectosilicates. The method is based on an analysis of the inter-relations between maximal independent sets in a labelled quotient graph of the net. The analysis suggests the presence of specific disordered substructures, called here alveoli, coexisting with fully ordered parts, defining partial order in submicroscopic domains. The method is first illustrated with bikitaite, chabazite and analcime and fully developed for natural zeolites with the GIS framework type. We show that the principle of maximal independence applied to the labelled quotient graph of the net gis can be used to justify composition and order/disorder of the two ordered phases gismondine and amicite and of the disordered phases garronite and gobbinsite. To this list of natural zeolites, we add the disordered, synthetic Na-P2 phase. The results are in good agreement with published <sup>29</sup>Si magic-angle spinning NMR data for bikitaite, chabazite and analcime.</p>\",\"PeriodicalId\":106,\"journal\":{\"name\":\"Acta Crystallographica Section A: Foundations and Advances\",\"volume\":\" \",\"pages\":\"353-370\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2025-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section A: Foundations and Advances\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1107/S2053273325006217\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/8/15 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section A: Foundations and Advances","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1107/S2053273325006217","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/8/15 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Modelling regularity of Si/Al distributions in disordered tectosilicates - application to zeolites with the GIS framework type.
As an extension of a previous work, we analyse ordered and disordered Si/Al distributions in a few tectosilicates. The method is based on an analysis of the inter-relations between maximal independent sets in a labelled quotient graph of the net. The analysis suggests the presence of specific disordered substructures, called here alveoli, coexisting with fully ordered parts, defining partial order in submicroscopic domains. The method is first illustrated with bikitaite, chabazite and analcime and fully developed for natural zeolites with the GIS framework type. We show that the principle of maximal independence applied to the labelled quotient graph of the net gis can be used to justify composition and order/disorder of the two ordered phases gismondine and amicite and of the disordered phases garronite and gobbinsite. To this list of natural zeolites, we add the disordered, synthetic Na-P2 phase. The results are in good agreement with published 29Si magic-angle spinning NMR data for bikitaite, chabazite and analcime.
期刊介绍:
Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials.
The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial.
The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.