{"title":"金属间体系的簇自组织:新簇--Sr12Mg20Ge20-oP52、Sr2LiInGe2-oP24 和 Sr2Mg2Ge2-oP12 家族晶体结构的前体 K6 和 K3","authors":"V. Ya. Shevchenko, G. D. Ilyushin","doi":"10.1134/S1087659623601028","DOIUrl":null,"url":null,"abstract":"<p>Using computer methods (the ToposPro software program), a combinatorial-topological analysis and modeling of the self-assembly of crystal structures of the Sr<sub>12</sub>Mg<sub>20</sub>Ge<sub>20</sub>-<i>oP</i>52 (<i>a</i> = 21.707 Å, <i>b</i> = 4.483 Å, c = 18.456 Å, V = 1795.88 Å<sup>3</sup>, <i>Pnma</i>), Sr<sub>2</sub>LiInGe<sub>2</sub>-<i>oP</i>24 (<i>a</i> = 7.503, <i>b</i> = 4.619, <i>c</i> = 17.473 Å, V = 605.63 Å<sup>3</sup>, <i>Pnma</i>), and Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>-<i>oP</i>12 (<i>a</i> = 10.882 Å, <i>c</i> = 5.665 Å, V = 670.8 Å<sup>3</sup>, <i>Pnma</i>) families is carried out. For the crystal structure of Sr<sub>12</sub>Mg<sub>20</sub>Ge<sub>20</sub>-<i>oP</i>52, 17 variants of the cluster representation of a 3D atomic grid with 2 (5 variants), 3 (6 variants), and 4 (6 variants) structural units are established. The variant of the self-assembly involving the triple rings <i>K</i>3 = 0@3(SrMgGe) and <i>K</i>3 = 0@3(Mg<sub>2</sub>Ge) and double tetrahedra <i>K</i>6 = 0@6(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>) with symmetry –1, forming a suprapolyhedral cluster-trimer A from clusters (SrMgGe)(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>)(SrMgGe) and the cluster trimer B from clusters (Mg<sub>2</sub>Ge)(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>)(Mg<sub>2</sub>Ge), is considered. For the crystal structure (Sr<sub>2</sub>Li)<sub>2</sub>(InGe<sub>2</sub>)<sub>2</sub>-<i>oP</i>24, framework-forming polyhedra in the form of double tetrahedra <i>K</i>6 = 0@6(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>) and triple rings <i>K</i>3 = 0@3(SrMgGe) are defined. For the crystal structure of Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>-<i>oP</i>12, the framework-forming polyhedra are defined in the form of double tetrahedra <i>K</i>6 = 0@6(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>). The symmetry and topological code of the processes of self-assembly of 3D structures from clusters-precursors has been reconstructed in the following form: primary chain → layer → framework.</p>","PeriodicalId":580,"journal":{"name":"Glass Physics and Chemistry","volume":"49 1 supplement","pages":"S17 - S27"},"PeriodicalIF":0.8000,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Cluster Self-Organization of Intermetallic Systems: New Clusters-Precursors K6 and K3 for the Crystal Structures of the Sr12Mg20Ge20-oP52, Sr2LiInGe2-oP24, and Sr2Mg2Ge2-oP12 Family\",\"authors\":\"V. Ya. Shevchenko, G. D. Ilyushin\",\"doi\":\"10.1134/S1087659623601028\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Using computer methods (the ToposPro software program), a combinatorial-topological analysis and modeling of the self-assembly of crystal structures of the Sr<sub>12</sub>Mg<sub>20</sub>Ge<sub>20</sub>-<i>oP</i>52 (<i>a</i> = 21.707 Å, <i>b</i> = 4.483 Å, c = 18.456 Å, V = 1795.88 Å<sup>3</sup>, <i>Pnma</i>), Sr<sub>2</sub>LiInGe<sub>2</sub>-<i>oP</i>24 (<i>a</i> = 7.503, <i>b</i> = 4.619, <i>c</i> = 17.473 Å, V = 605.63 Å<sup>3</sup>, <i>Pnma</i>), and Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>-<i>oP</i>12 (<i>a</i> = 10.882 Å, <i>c</i> = 5.665 Å, V = 670.8 Å<sup>3</sup>, <i>Pnma</i>) families is carried out. For the crystal structure of Sr<sub>12</sub>Mg<sub>20</sub>Ge<sub>20</sub>-<i>oP</i>52, 17 variants of the cluster representation of a 3D atomic grid with 2 (5 variants), 3 (6 variants), and 4 (6 variants) structural units are established. The variant of the self-assembly involving the triple rings <i>K</i>3 = 0@3(SrMgGe) and <i>K</i>3 = 0@3(Mg<sub>2</sub>Ge) and double tetrahedra <i>K</i>6 = 0@6(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>) with symmetry –1, forming a suprapolyhedral cluster-trimer A from clusters (SrMgGe)(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>)(SrMgGe) and the cluster trimer B from clusters (Mg<sub>2</sub>Ge)(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>)(Mg<sub>2</sub>Ge), is considered. For the crystal structure (Sr<sub>2</sub>Li)<sub>2</sub>(InGe<sub>2</sub>)<sub>2</sub>-<i>oP</i>24, framework-forming polyhedra in the form of double tetrahedra <i>K</i>6 = 0@6(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>) and triple rings <i>K</i>3 = 0@3(SrMgGe) are defined. For the crystal structure of Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>-<i>oP</i>12, the framework-forming polyhedra are defined in the form of double tetrahedra <i>K</i>6 = 0@6(Sr<sub>2</sub>Mg<sub>2</sub>Ge<sub>2</sub>). The symmetry and topological code of the processes of self-assembly of 3D structures from clusters-precursors has been reconstructed in the following form: primary chain → layer → framework.</p>\",\"PeriodicalId\":580,\"journal\":{\"name\":\"Glass Physics and Chemistry\",\"volume\":\"49 1 supplement\",\"pages\":\"S17 - S27\"},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2024-03-08\",\"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/S1087659623601028\",\"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/S1087659623601028","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}
Cluster Self-Organization of Intermetallic Systems: New Clusters-Precursors K6 and K3 for the Crystal Structures of the Sr12Mg20Ge20-oP52, Sr2LiInGe2-oP24, and Sr2Mg2Ge2-oP12 Family
Using computer methods (the ToposPro software program), a combinatorial-topological analysis and modeling of the self-assembly of crystal structures of the Sr12Mg20Ge20-oP52 (a = 21.707 Å, b = 4.483 Å, c = 18.456 Å, V = 1795.88 Å3, Pnma), Sr2LiInGe2-oP24 (a = 7.503, b = 4.619, c = 17.473 Å, V = 605.63 Å3, Pnma), and Sr2Mg2Ge2-oP12 (a = 10.882 Å, c = 5.665 Å, V = 670.8 Å3, Pnma) families is carried out. For the crystal structure of Sr12Mg20Ge20-oP52, 17 variants of the cluster representation of a 3D atomic grid with 2 (5 variants), 3 (6 variants), and 4 (6 variants) structural units are established. The variant of the self-assembly involving the triple rings K3 = 0@3(SrMgGe) and K3 = 0@3(Mg2Ge) and double tetrahedra K6 = 0@6(Sr2Mg2Ge2) with symmetry –1, forming a suprapolyhedral cluster-trimer A from clusters (SrMgGe)(Sr2Mg2Ge2)(SrMgGe) and the cluster trimer B from clusters (Mg2Ge)(Sr2Mg2Ge2)(Mg2Ge), is considered. For the crystal structure (Sr2Li)2(InGe2)2-oP24, framework-forming polyhedra in the form of double tetrahedra K6 = 0@6(Sr2Mg2Ge2) and triple rings K3 = 0@3(SrMgGe) are defined. For the crystal structure of Sr2Mg2Ge2-oP12, the framework-forming polyhedra are defined in the form of double tetrahedra K6 = 0@6(Sr2Mg2Ge2). The symmetry and topological code of the processes of self-assembly of 3D structures from clusters-precursors has been reconstructed 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.