{"title":"预测共享角硅酸钛","authors":"A. L. Bail","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.203","DOIUrl":null,"url":null,"abstract":"The prediction of mixed three-dimensional frameworks involving tetrahedra and octahedra sharing exclusively corners is undertaken by applying the Monte Carlo computer program GRINSP (Geometrically Restrained Inorganic Structure Prediction) to titanium silicates. More than 1000 models are selected and stored into the PCOD (Predicted Crystallography Open Database). A part of them is identified to real counterparts. The most porous hypothetical structures are presented. The final aim is to build a database of calculated powder diffraction patterns for identification by search-match procedures.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Predicted corner-sharing titanium silicates\",\"authors\":\"A. L. Bail\",\"doi\":\"10.1524/ZKSU.2007.2007.SUPPL_26.203\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The prediction of mixed three-dimensional frameworks involving tetrahedra and octahedra sharing exclusively corners is undertaken by applying the Monte Carlo computer program GRINSP (Geometrically Restrained Inorganic Structure Prediction) to titanium silicates. More than 1000 models are selected and stored into the PCOD (Predicted Crystallography Open Database). A part of them is identified to real counterparts. The most porous hypothetical structures are presented. The final aim is to build a database of calculated powder diffraction patterns for identification by search-match procedures.\",\"PeriodicalId\":23897,\"journal\":{\"name\":\"Zeitschrift Fur Kristallographie\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2007-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Zeitschrift Fur Kristallographie\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.203\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Zeitschrift Fur Kristallographie","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.203","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
The prediction of mixed three-dimensional frameworks involving tetrahedra and octahedra sharing exclusively corners is undertaken by applying the Monte Carlo computer program GRINSP (Geometrically Restrained Inorganic Structure Prediction) to titanium silicates. More than 1000 models are selected and stored into the PCOD (Predicted Crystallography Open Database). A part of them is identified to real counterparts. The most porous hypothetical structures are presented. The final aim is to build a database of calculated powder diffraction patterns for identification by search-match procedures.
期刊介绍：
Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials ISSN 0044-2968 Founded in 1877 by Paul Groth Zeitschrift für Kristallographie is one of the world’s oldest scientific journals. In original papers, letters and review articles it presents results of theoretical or experimental study on crystallography.
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