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首页> 外文期刊>Crystallography reports >Cluster self-organization of inorganic crystal-forming systems: Templated nanocluster precursors and self-assembly of framework MT structures of A/B,Zr silicates (A = Na, K; B = Ca, Sr)
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Cluster self-organization of inorganic crystal-forming systems: Templated nanocluster precursors and self-assembly of framework MT structures of A/B,Zr silicates (A = Na, K; B = Ca, Sr)

机译：无机晶体形成系统的团簇自组织：模板化的纳米团簇前体和A / B，Zr硅酸盐的骨架MT结构的自组装（A = Na，K; B = Ca，Sr）

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摘要

The basic concepts that are used to describe crystallization as a phenomenon of the hierarchical (cluster) self-organization of a chemical system are considered. The templation of theoretically possible nanocluster precursors composed of M octahedra and T tetrahedra by atoms of (A) alkaline and (B) alkaline earth metals is considered for the first time. A relationship between the A/B,M,T composition of templated nanocluster precursors with the composition of A/B,M silicates is established. The model that is developed is used to search for nanocluster precursors in framework MT structures of A/B,Zr silicates. Computer methods (TOPOS 4.0 program package) were used to perform complete 3D reconstruction of the self-assembly of all (four) structural types of A/B,Zr silicates (A = Na, K; B = Ca, Sr) with frameworks of the MT _2O _7 type: nanocluster precursor S ~0 _3-primary chain S ~1 _3-microlayer S ~2 _3-microframework. The invariant type of monocyclic nanocluster precursor M _2T _4 (with the point symmetries 1 and 2), stabilized by one or two template cations (A and B), is determined. Bifurcations of the paths of evolution at the level (structural branching point) are established for the self-assembly of the following frameworks: MT-1 in CaZrSi _2O _7 (gittinsite, C2), MT-2 in SrZrSi _2O _7 (P2 _1/c); MT-3 in Na _2ZrSi _2O _7 (parakeldyshite,), K _2ZrSi _2O _7 (khibinskite, P2 _1/b), and K _2ZrGe _2O _7 (C2/c); and MT-4 in Na _2ZrSi _2O _7 (H _2O)(C2/c), Na _3ScSi _2O _7 (Pbnm), and K _3ScSi _2O _7 (P6 _3/mmc).
机译：考虑了用于将结晶描述为化学系统的层次（簇）自组织现象的基本概念。首次考虑了由（A）碱金属和（B）碱土金属原子构成的由八面体M和四面体T组成的理论上可能的纳米簇前体的模板化。建立了模板化的纳米簇前体的A / B，M，T组成与A / B，M硅酸盐组成之间的关系。开发的模型用于在A / B，Zr硅酸盐的骨架MT结构中搜索纳米簇前体。使用计算机方法（TOPOS 4.0程序包）对具有以下结构的A / B，Zr硅酸盐（A = Na，K; B = Ca，Sr）所有（四种）结构类型的自组装件进行完整的3D重构。 MT _2O _7类型：纳米簇前体S〜0 _3-主链S〜1 _3-微层S〜2 _3-微框架。确定了由一个或两个模板阳离子（A和B）稳定的单环纳米簇前体M _2T _4的不变类型（点对称性1和2）。在以下级别（结构分支点）建立了进化路径的分叉，以实现以下框架的自组装：CaZrSi _2O _7（gittinsite，C2）中的MT-1，SrZrSi _2O _7中的MT-2（P2 _1 / C）;在Na _2ZrSi _2O _7（顺滑石），K _2ZrSi _2O _7（khibinskite，P2 _1 / b）和K _2ZrGe _2O _7（C2 / c）中的MT-3; Na _2ZrSi _2O _7（H _2O）（C2 / c），Na _3ScSi _2O _7（Pbnm）和K _3ScSi _2O _7（P6 _3 / mmc）中的MT-4和MT-4。

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