Cluster Self-Organization of Intermetallic Systems: New Cluster-Precursors K12=1Zn@11(Mg5Zn6), K5=0@5(LiZn4), K4=0@4(Li2Al2) in the Li12Mg20Al8Zn60-oC100 Crystal Structure and K3=0@3(CaMgGe), K4=0@4(LiCaMgGe), K4=0@4(Ca2Ge2) in the Li4Ca32Mg8Ge32-oP76 Crystal Structure

被引:0
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作者
Shevchenko, V. Ya. [1 ]
Ilyushin, G. D. [2 ]
机构
[1] Russian Acad Sci, Grebenshchikov Inst Silicate Chem, St Petersburg 199034, Russia
[2] Fed Res Ctr Crystallog & Photon, Moscow 119333, Russia
基金
俄罗斯科学基金会;
关键词
Li12Mg20Al8Zn60-oC100; Li4Ca32Mg8Ge32-oP76; self-assembly of crystal structure; precursor clusters K12; K5; K4; K3; TOPOLOGICAL ANALYSIS; PHASES; ZN; GE; AU; BI; AG;
D O I
10.1134/S1087659622600612
中图分类号
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
Geometrical and topological analysis of the crystal structures Li12Mg20Al8Zn60-oC100 (a = 5.102 angstrom, b = 23.477 angstrom, c = 13.691 angstrom, V = 1639.90 angstrom(3), space group Cmcm) and Li4Ca32Mg8Ge32-oP76 (a = 21.98 angstrom, c = 18.560 angstrom, V = 1826.58 angstrom(3), space group Pnma) are performed using computer methods (ToposPro software package). For the Li12Mg20Al8Zn60-oC100 three cluster precursors K12, K5, and K4 have been established. The cluster K12 = 1Zn@11(Mg5Zn6) in the form of coupled planar 5th rings Mg-5 and Zn-5, with Zn atoms located above their centers with symmetry m2m. The cluster K5 = 0@5(LiZn4) is in the form of a triangular bipyramid LiZn4 with symmetry 2. The cluster K4 = 0@4(Li2Al2) is in the form of a tetrahedra Li2Al2 with symmetry 2. For the Li4Ca32Mg8Ge32-oP76 two topological types of clusters have been established: triple ring K3 = 0@3(CaMgGe), tetrahedra K4 = 0@4(LiCaMgGe), and tetrahedra K4 = 0@4(Ca2Ge2). Clusters K3 = 0@3(CaMgGe) and K4 = 0@4(LiCaMgGe) form a suprapolyhedral ensemble (the tetramer) of four linked clusters 2(K3 + K4) with symmetry -1 centered at position 4a. Tetrahedra K4 = 0@ 4(Ca2Ge2) form a suprapolyhedral ensemble (the hexamer) of 6 linked clusters with symmetry -1. The symmetry and topological code of the processes of self-assembly of crystal structures Li12Mg20Al8Zn60-oC100 and Li4Ca32Mg8Ge32-oP76 from cluster precursors has been reconstructed in the form: primary chain -> layer -> framework.
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页码:478 / 486
页数:9
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