{"title":"金属间化合物体系的团簇自组织:Y20Cu20Mg64-oC104、Y20Cu20Mg52-oC92和Y3(NiAl3)Ge2-hP9晶体结构的团簇前体K4、K6和K7","authors":"V. Ya. Shevchenko, G. D. Ilyushin","doi":"10.1134/S1087659623600461","DOIUrl":null,"url":null,"abstract":"<p>Using computer methods (ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of the following crystal structures are carried out: Y<sub>20</sub>Cu<sub>20</sub>Mg<sub>64</sub>-<i>oC</i>104 (<i>a</i> = 4.136 Å, <i>b</i> = 19.239 Å, <i>c</i> = 29.086 Å, <i>V</i> = 2314.45 Å<sup>3</sup>, <i>Cmcm</i>), Y<sub>20</sub>Cu<sub>20</sub>Mg<sub>52</sub>-<i>oC</i>92 (<i>a</i> = 4.097 Å, <i>b</i> = 19.279 Å, <i>c</i> = 25.790 Å, <i>V</i> = 2037.30 Å<sup>3</sup>, <i>Cmcm</i>), and Y<sub>3</sub>(NiAl<sub>3</sub>)Ge<sub>2</sub>-<i>hP</i>9 (<i>a</i> = <i>b</i> = 6.948 Å, <i>c</i> = 4.156 Å, <i>V</i> = 173.78 5 Å<sup>3</sup>, <i>P</i>-62<i>m</i>)<i>.</i> For the Y<sub>20</sub>Cu<sub>20</sub>Mg<sub>64</sub>-<i>oC</i>104 crystal structure, 52 variants of the cluster representation of the 3D atomic network with the 3, 4, and 5 structural units are established. Four crystallographically independent structural units in the form of a tetrahedron are determined: tetrahedron <i>K</i>4 = 0@CuMg3, tetrahedron <i>K</i>4 = 0@YMg3, tetrahedron <i>K</i>4 = 0@YCuMg<sub>2</sub>, and a supratetrahedron <i>K</i>6 = 0@YCu2Mg3. A variant of self-assembly with the participation of hexamers from six linked structural units is considered (<i>K</i>4B+ <i>K</i>4C)(<i>K</i>4A+ <i>K</i>6)(<i>K</i>4B+ <i>K</i>4C). For the Y<sub>20</sub>Cu<sub>20</sub>Mg<sub>64</sub>-<i>oC</i>92 crystal structure, 27 variants of cluster representation of the 3<i>D</i> atomic mesh with 3, 4, and 5 structural units are established. Three crystallographically independent structural units in the form of a tetrahedron are determined: tetrahedron <i>K</i>4 = 0@YCuMg<sub>2</sub><i>,</i> cluster <i>K</i>6 = 0@6(Y<sub>2</sub>Mg<sub>4</sub>) in the form of double tetrahedrons YMg<sub>3</sub>, and a nine-atom supratetrahedron <i>K</i>9 = Mg@Y<sub>2</sub>Cu<sub>2</sub>Mg<sub>4</sub> consisting of two YMg<sub>2</sub>Cu and two YMg<sub>3</sub> tetrahedrons. A variant of the self-assembly involving trimers of three structural units <i>K</i>4+ <i>K</i>6+ <i>K</i>9 is considered. For the Y<sub>3</sub>(NiAl<sub>3</sub>)Ge<sub>2</sub>-<i>hP</i>9 crystal structure, eight variants of decomposition of the 3D atomic mesh into cluster structures with the participation of two structural units are established. A variant of the self-assembly with the participation of packing generatrices of seven-atom clusters-precursors <i>K</i>7 = 0@Y<sub>3</sub>(NiAl<sub>3</sub>) with the participation of Ge atoms-spacers is considered. The symmetry and topological code of the self-assembly processes of 3<i>D</i>-structures is reconstructed from clusters-precursor in the following form: primary chain → layer → framework.</p>","PeriodicalId":580,"journal":{"name":"Glass Physics and Chemistry","volume":"49 5","pages":"411 - 420"},"PeriodicalIF":0.8000,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Cluster Self-Organization of Intermetallic Systems: Clusters-Precursors K4, K6, and K7 for the Self-Assembly of Crystal Structures Y20Cu20Mg64-oC104, Y20Cu20Mg52-oC92, and Y3(NiAl3)Ge2-hP9\",\"authors\":\"V. Ya. Shevchenko, G. D. Ilyushin\",\"doi\":\"10.1134/S1087659623600461\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Using computer methods (ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of the following crystal structures are carried out: Y<sub>20</sub>Cu<sub>20</sub>Mg<sub>64</sub>-<i>oC</i>104 (<i>a</i> = 4.136 Å, <i>b</i> = 19.239 Å, <i>c</i> = 29.086 Å, <i>V</i> = 2314.45 Å<sup>3</sup>, <i>Cmcm</i>), Y<sub>20</sub>Cu<sub>20</sub>Mg<sub>52</sub>-<i>oC</i>92 (<i>a</i> = 4.097 Å, <i>b</i> = 19.279 Å, <i>c</i> = 25.790 Å, <i>V</i> = 2037.30 Å<sup>3</sup>, <i>Cmcm</i>), and Y<sub>3</sub>(NiAl<sub>3</sub>)Ge<sub>2</sub>-<i>hP</i>9 (<i>a</i> = <i>b</i> = 6.948 Å, <i>c</i> = 4.156 Å, <i>V</i> = 173.78 5 Å<sup>3</sup>, <i>P</i>-62<i>m</i>)<i>.</i> For the Y<sub>20</sub>Cu<sub>20</sub>Mg<sub>64</sub>-<i>oC</i>104 crystal structure, 52 variants of the cluster representation of the 3D atomic network with the 3, 4, and 5 structural units are established. Four crystallographically independent structural units in the form of a tetrahedron are determined: tetrahedron <i>K</i>4 = 0@CuMg3, tetrahedron <i>K</i>4 = 0@YMg3, tetrahedron <i>K</i>4 = 0@YCuMg<sub>2</sub>, and a supratetrahedron <i>K</i>6 = 0@YCu2Mg3. A variant of self-assembly with the participation of hexamers from six linked structural units is considered (<i>K</i>4B+ <i>K</i>4C)(<i>K</i>4A+ <i>K</i>6)(<i>K</i>4B+ <i>K</i>4C). For the Y<sub>20</sub>Cu<sub>20</sub>Mg<sub>64</sub>-<i>oC</i>92 crystal structure, 27 variants of cluster representation of the 3<i>D</i> atomic mesh with 3, 4, and 5 structural units are established. Three crystallographically independent structural units in the form of a tetrahedron are determined: tetrahedron <i>K</i>4 = 0@YCuMg<sub>2</sub><i>,</i> cluster <i>K</i>6 = 0@6(Y<sub>2</sub>Mg<sub>4</sub>) in the form of double tetrahedrons YMg<sub>3</sub>, and a nine-atom supratetrahedron <i>K</i>9 = Mg@Y<sub>2</sub>Cu<sub>2</sub>Mg<sub>4</sub> consisting of two YMg<sub>2</sub>Cu and two YMg<sub>3</sub> tetrahedrons. A variant of the self-assembly involving trimers of three structural units <i>K</i>4+ <i>K</i>6+ <i>K</i>9 is considered. For the Y<sub>3</sub>(NiAl<sub>3</sub>)Ge<sub>2</sub>-<i>hP</i>9 crystal structure, eight variants of decomposition of the 3D atomic mesh into cluster structures with the participation of two structural units are established. A variant of the self-assembly with the participation of packing generatrices of seven-atom clusters-precursors <i>K</i>7 = 0@Y<sub>3</sub>(NiAl<sub>3</sub>) with the participation of Ge atoms-spacers is considered. The symmetry and topological code of the self-assembly processes of 3<i>D</i>-structures is reconstructed from clusters-precursor in the following form: primary chain → layer → framework.</p>\",\"PeriodicalId\":580,\"journal\":{\"name\":\"Glass Physics and Chemistry\",\"volume\":\"49 5\",\"pages\":\"411 - 420\"},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2023-11-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Glass Physics and Chemistry\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S1087659623600461\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, CERAMICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Glass Physics and Chemistry","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1134/S1087659623600461","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}
引用次数: 0
摘要
利用计算机方法(ToposPro软件包),组合拓扑分析和建模的自组装进行晶体结构:Y20Cu20Mg64-oC104 (a = 4.136 a, b = 19.239 a, c = 29.086 V = 2314.45 A3, Cmcm), Y20Cu20Mg52-oC92 (a = 4.097 a, b = 19.279 a, c = 25.790 V = 2037.30 A3, Cmcm),和Y3 (NiAl3) Ge2-hP9 (a = b = 6.948 a, c = 4.156, 173.78 V = 5 A3, p - 62 m)。对于Y20Cu20Mg64-oC104晶体结构,建立了以3、4、5为结构单元的三维原子网络簇表示的52种变体。确定了四个晶体学独立的四面体结构单元:四面体K4 = 0@CuMg3,四面体K4 = 0@YMg3,四面体K4 = 0@YCuMg2,超四面体K6 = 0@YCu2Mg3。自组装的一个变种与六聚体的参与从六个连接的结构单元(K4B+ K4C)(K4A+ K6)(K4B+ K4C)。对于Y20Cu20Mg64-oC92晶体结构,分别建立了3、4、5个结构单元的三维原子网格簇表示的27种变体。确定了三个晶体独立的四面体结构单元:四面体K4 = 0@YCuMg2,双四面体YMg3形式的团簇K6 = 0@6(Y2Mg4),由两个YMg2Cu和两个YMg3四面体组成的九原子超四面体K9 = Mg@Y2Cu2Mg4。自组装的一种变体涉及三个结构单元K4+ K6+ K9的三聚体。对于Y3(NiAl3)Ge2-hP9晶体结构,建立了8种由两个结构单元参与的三维原子网格簇状结构分解变体。考虑了一种由七原子团簇-前驱体K7 = 0@Y3(NiAl3)的填充生成和锗原子-间隔层参与的自组装变体。三维结构自组装过程的对称性和拓扑编码由簇-前驱体重构为:主链→层→框架。
Cluster Self-Organization of Intermetallic Systems: Clusters-Precursors K4, K6, and K7 for the Self-Assembly of Crystal Structures Y20Cu20Mg64-oC104, Y20Cu20Mg52-oC92, and Y3(NiAl3)Ge2-hP9
Using computer methods (ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of the following crystal structures are carried out: Y20Cu20Mg64-oC104 (a = 4.136 Å, b = 19.239 Å, c = 29.086 Å, V = 2314.45 Å3, Cmcm), Y20Cu20Mg52-oC92 (a = 4.097 Å, b = 19.279 Å, c = 25.790 Å, V = 2037.30 Å3, Cmcm), and Y3(NiAl3)Ge2-hP9 (a = b = 6.948 Å, c = 4.156 Å, V = 173.78 5 Å3, P-62m). For the Y20Cu20Mg64-oC104 crystal structure, 52 variants of the cluster representation of the 3D atomic network with the 3, 4, and 5 structural units are established. Four crystallographically independent structural units in the form of a tetrahedron are determined: tetrahedron K4 = 0@CuMg3, tetrahedron K4 = 0@YMg3, tetrahedron K4 = 0@YCuMg2, and a supratetrahedron K6 = 0@YCu2Mg3. A variant of self-assembly with the participation of hexamers from six linked structural units is considered (K4B+ K4C)(K4A+ K6)(K4B+ K4C). For the Y20Cu20Mg64-oC92 crystal structure, 27 variants of cluster representation of the 3D atomic mesh with 3, 4, and 5 structural units are established. Three crystallographically independent structural units in the form of a tetrahedron are determined: tetrahedron K4 = 0@YCuMg2, cluster K6 = 0@6(Y2Mg4) in the form of double tetrahedrons YMg3, and a nine-atom supratetrahedron K9 = Mg@Y2Cu2Mg4 consisting of two YMg2Cu and two YMg3 tetrahedrons. A variant of the self-assembly involving trimers of three structural units K4+ K6+ K9 is considered. For the Y3(NiAl3)Ge2-hP9 crystal structure, eight variants of decomposition of the 3D atomic mesh into cluster structures with the participation of two structural units are established. A variant of the self-assembly with the participation of packing generatrices of seven-atom clusters-precursors K7 = 0@Y3(NiAl3) with the participation of Ge atoms-spacers is considered. The symmetry and topological code of the self-assembly processes of 3D-structures is reconstructed from clusters-precursor in the following form: primary chain → layer → framework.
期刊介绍:
Glass Physics and Chemistry presents results of research on the inorganic and physical chemistry of glass, ceramics, nanoparticles, nanocomposites, and high-temperature oxides and coatings. The journal welcomes manuscripts from all countries in the English or Russian language.