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Framework-Type Determinationfor Zeolite Structures in the Inorganic Crystal Structure Database

机译：无机晶体结构数据库中沸石结构的骨架类型确定

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摘要

In this work a structural characterization of zeolite crystals is performed by identifying the framework type to which each zeolite belongs. The framework type is assigned for 1433 zeolite database entries in the FIZ/NIST Inorganic Crystal Structure Database (ICSD) populating 95 framework types. These entries correspond to both natural and synthetic zeolites. Each ICSD entry is based on published work containing crystallo-graphic information of the zeolite crystalline structure and some physical and chemical data. Today, the Structure Commission of the International Zeolite Association recognizes crystalline materials as belonging to the "zeolite" family only if they possess one of the approved framework types by the organization. Such information is of fundamental im-portance for identifying zeolites, for reference, for zeolite standards, for supporting the discovery of new zeolites, and for crystalline substance selection based on application. Unfortunately, framework-type information is not contained in the ICSD records. The long term goal of this work is filling such gap. Although the ICSD contains an extensive collection of zeolites, inclusion of zeolites belonging to the 191 accepted framework types could substantially expand such collection. The structural determination was achieved via several structural analysis methods based on numerical-computer implementations.
机译：在这项工作中，通过鉴定每种沸石所属的骨架类型来进行沸石晶体的结构表征。在FIZ / NIST无机晶体结构数据库（ICSD）中为1433个沸石数据库条目分配了框架类型，该数据库填充了95种框架类型。这些条目对应于天然和合成沸石。每个ICSD条目均基于已发表的著作，其中包含沸石晶体结构的晶体学信息以及一些物理和化学数据。今天，国际沸石协会的结构委员会仅将晶体材料视为该组织认可的框架类型之一，才将其视为“沸石”族的材料。这些信息对于鉴定沸石，供参考，用于沸石标准，用于支持新沸石的发现以及用于基于应用的结晶物质选择具有重要意义。不幸的是，ICSD记录中没有包含框架类型的信息。这项工作的长期目标是填补这一空白。尽管ICSD包含大量沸石，但包含191种公认骨架类型的沸石可以大大扩展此类沸石的收集范围。结构确定是通过几种基于数值计算机实现的结构分析方法实现的。

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