Crystal chemistry of zirconosilicates and their analogs: topological classification of MT frameworks and suprapolyhedral invariants.
Crystal chemistry of zirconosilicates and their analogs: topological classification of MT frameworks and suprapolyhedral invariants.
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硅酸锆及其类似物的晶体化学：MT 框架和超多面体不变量的拓扑分类。
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
V. Blatov
中科院分区：
文献类型：
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作者：
G. D. Ilyushin;V. Blatov
首次系统地研究了锆硅酸盐及其类似物（60种矿物和34种合成相）的拓扑结构，其中最简单的结构单元是由顶点连接的MO（6）八面体和TO（4）四面体（[TO（4）]：[MO（6）]= 1：1 - 6：1）。基于晶体结构的有限"约化"图表示，提出了一种按配位序列[N（k）]拓扑类型对混合三维MT骨架进行分析和分类的方法。该方法针对任何组成和复杂性的框架进行了优化，并在TOPOS 3.2程序包中实现。提出了一种基于多面体微系综（PME）概念的MT-框架结构组织的层次分析方法。所有12个理论上可能的PME的MT（6）多面体组成被认为是T是一个单独的和/或连接的四面体。使用这种方法的MT框架的晶体结构中的锆硅酸盐及其类似物进行了分析内的前12个配位球的M和T节点和相关的41个拓扑类型。蔷薇辉石、紫霞石、水羟硅铝石和硅羟硅铝石与真透辉石族矿物之间存在结构相关性。
The first attempt is undertaken to consider systematically topological structures of zirconosilicates and their analogs (60 minerals and 34 synthetic phases), where the simplest structure units are MO(6) octahedra and TO(4) tetrahedra united by vertices ([TO(4)]:[MO(6)] = 1:1-6:1). A method of analysis and classification of mixed three-dimensional MT frameworks by topological types with coordination sequences [N(k)] is developed, which is based on the representation of crystal structure as a finite "reduced" graph. The method is optimized for the frameworks of any composition and complexity and implemented within the TOPOS3.2 program package. A procedure of hierarchical analysis of MT-framework structure organization is proposed, which is based on the concept of polyhedral microensemble (PME) being a geometrical interpretation of coordination sequences of M and T nodes. All 12 theoretically possible PMEs of MT(6) polyhedral composition are considered where T is a separate and/or connected tetrahedron. Using this methodology the MT frameworks in crystal structures of zirconosilicates and their analogs were analyzed within the first 12 coordination spheres of M and T nodes and related to 41 topological types. The structural correlations were revealed between rosenbuschite, lavenite, hiortdahlite, woehlerite, siedozerite and the minerals of the eudialyte family.