The physical space model of the Tsai-type quasicrystal.

IF 1.3 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-04-01 Epub Date: 2024-03-01 DOI:10.1107/S2052520624000763

Ireneusz Buganski, Radoslaw Strzalka, Janusz Wolny

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Abstract

The binary Cd_5.7Yb phase representing the Tsai-type category of the icosahedral quasicrystals is solved by the assignment of a unique atomic decoration to rhombohedral units in the Ammann-Kramer-Neri tiling. The unique decoration is found for units with an edge length of 24.1 Å and 3m internal point symmetry. The structural refinement was carried out for two underlying tilings generated by the projection method for 6D space. The difference lies in the location of the origin point which for one tiling is in the vertex and for the second one in the center of the 6D unit cell. The two tilings exhibit mutual duality. The choice of the tiling has a minor effect on the final structural model as both converge to an R factor of ∼11.5%. The main difference is related to the treatment of the Cd4 tetrahedral motif which is either orientationally ordered and aligned with the threefold axis or disordered and modeled as a partially occupied icosahedron. Both models can be presented as a covering by rhombic triacontahedral clusters with identical positions of clusters within rhombohedral units. The shell structure is Tsai-type in the case of the first tiling and Bergman-type for the other.

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蔡型准晶的物理空间模型。

通过在 Ammann-Kramer-Neri tiling（安曼-克拉默-内里平铺）中为斜方体单元分配一种独特的原子装饰，解决了代表二十面体准晶体蔡型类别的二元镉5.7镱相问题。边长为 24.1 Å、内部点对称性为 3m 的单元具有独特的装饰。结构细化是针对 6D 空间投影法生成的两个底层平铺图进行的。两者的区别在于原点的位置不同，一个平面图的原点位于顶点，而第二个平面图的原点位于 6D 单元的中心。这两种平铺法表现出相互对偶性。平铺法的选择对最终结构模型的影响不大，因为两者都收敛于 ∼11.5% 的 R 因子。二者的主要区别在于对 Cd4 四面体图案的处理，Cd4 四面体图案要么取向有序并与三倍轴对齐，要么无序并被建模为部分占据的二十面体。这两种模型都可以用菱形三正方体簇覆盖，簇在菱形单元内的位置相同。第一种平铺法的外壳结构是蔡式结构，而另一种平铺法的外壳结构是伯格曼式结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

3.60

自引率

5.30%

发文量

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.