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首页> 外文期刊>Crystallography reports >New icosahedral nanoclusters in crystal structures of intermetallic compounds: Topological Types of 50-Atom Deltahedra D50 in Samson Phases β-Mg_2A_(l3) and e-Mg_23Al_(30)
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New icosahedral nanoclusters in crystal structures of intermetallic compounds: Topological Types of 50-Atom Deltahedra D50 in Samson Phases β-Mg_2A_(l3) and e-Mg_23Al_(30)

机译：金属间化合物晶体结构中的新二十面体纳米团簇：Samson相β-Mg_2A_（l3）和e-Mg_23Al_（30）中的50原子Deltahedra D50的拓扑类型

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摘要

A database of intermetallic compounds has been compiled using the TOPOS program package. This database includes 514 topological types, containing 12- and 13-atom icosahedral i clusters. An isolated group of 1649 i clusters is described by 14 point groups and their maximum symmetry D_(3d) (3m) and Th (m3) is established, respectively, in 47 and 25 types of crystal structures. A structural analysis of the outer quasi- spherical shells showed that local_(63)-atom i configurations 1@12@50, which contain 50 atoms in the second layer, are implemented in 8 out of 19 cases. Examples of new topologically different types of 50-atom D50 deltahedra in the Samson phases e-Mg23Al30 and β-Mg2Al3 are presented. Four topologically different sites with coordination numbers of 5, 6, 6, or 7 are established in the e shell and seven sites with coordination num- bers of 5, 5, 6, 6, 6, 6, or 7 are found in the β shell. The inner i clusters for the β-Mg2Al3 structure (with the symmetry) and the e-Mg_(23)Al_(30) structure (with the symmetry) have a similar chemical composition, i.e., Mg7Al6 and Mg6Al7, and their 50-atom shells are chemically identical to 18Mg + 32Al. The configurations found supplement the series of known two-layer icosahedral Bergman and Mackay clusters in the form of del- tahedra with 32- and 42-atom shells. .
机译：金属间化合物数据库已使用TOPOS程序包进行了编译。该数据库包括514种拓扑类型，包含12原子和13原子的二十面体i簇。由14个点组描述了一个孤立的1649个i簇，并在47种和25种晶体结构中分别建立了它们的最大对称性D_（3d）（3m）和Th（m3）。对准球形外壳的结构分析表明，在19种情况中，有8种实现了在第二层包含50个原子的local_（63）-atom i构型1 @ 12 @ 50。提出了在Samson相e-Mg23Al30和β-Mg2Al3中新的拓扑结构不同的50原子D50 deltahedra的例子。在e shell中建立了四个拓扑不同的站点，协调数分别为5、6、6或7，在β中发现了七个协调数字为5、5、6、6、6、6或7的站点。贝壳。 β-Mg2Al3结构（具有对称性）和e-Mg_（23）Al_（30）结构（具有对称性）的内部i簇具有相似的化学组成，即Mg7Al6和Mg6Al7及其50原子炮弹在化学上与18Mg + 32Al相同。所发现的构型补充了已知的两层二十面体Bergman和Mackay团簇的形式，以Deltahedra的形式具有32和42原子的壳。 。

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