Cluster Self-Organization of Intermetallic Systems: 124-Icosahedral Three-Layered Cluster 0@12(Ga12)@32(Ga12Na20)@80(Ga60Na6K14) for the Self-Assembly of the Crystalline Framework of Na26K8Ga104 (R\(\bar {3}\)m, R414)
- Authors: Shevchenko V.Y.1, Blatov V.A.2, Ilyushin G.D.2,3
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Affiliations:
- Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences
- Samara Center for Theoretical Materials Science, Samara State Technical University
- Federal Research Center Crystallography and Photonics, Russian Academy of Sciences
- Issue: Vol 44, No 6 (2018)
- Pages: 511-517
- Section: Article
- URL: https://journals.rcsi.science/1087-6596/article/view/216825
- DOI: https://doi.org/10.1134/S1087659618060184
- ID: 216825
Cite item
Abstract
A combinational-topological analysis and simulation of the crystal structure of Na26K8Ga104-hR414, R\(\bar {3}\)m, V = 8109 Å3 are performed by computer methods (the TOPOS software package). The framework-forming 124-atom three-layered icosahedral nanocluster ico-K124 = 0@12(Ga12)@32(Ga12Na20)@80(Ga60Na6K14) with a diameter of 17 Å and the symmetry g = \(\bar {3}\) is established by the method of the complete decomposition of a 3D atomic lattice into cluster structures. The second shell corresponds to the Bergman cluster with 32, 90, and 60 peaks, edges, and faces, respectively. The chemical composition of the shell is Ga12Na20. The third shell consisting of 80 atoms is characterized by 80, 210, and 132 peaks, edges, and faces, respectively. The chemical composition of the shell is made up of Ga60Na6K14. Sixty atoms of Ga in the shell are located in the same manner as 60 carbon C atoms in the fullerene С60. All 20 positions above the Ga6 hexagons are occupied by 6 Na atoms and 14 K atoms. The symmetry and topological code of the self-assembly of 3D structures from iсo-K143 nanoclusters-precursors are simulated in the following form: primary chain → layer → framework. iсo-K124 nanoclusters form densely packed 2D layers 36. The large voids in the 3D framework are occupied by 10-atom GaGa9 clusters with the symmetry g = 3m.
About the authors
V. Ya. Shevchenko
Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences
Author for correspondence.
Email: shevchenko@isc.nw.ru
Russian Federation, St. Petersburg, 199034
V. A. Blatov
Samara Center for Theoretical Materials Science, Samara State Technical University
Email: shevchenko@isc.nw.ru
Russian Federation, Samara, 443100
G. D. Ilyushin
Samara Center for Theoretical Materials Science, Samara State Technical University; Federal Research Center Crystallography and Photonics, Russian Academy of Sciences
Email: shevchenko@isc.nw.ru
Russian Federation, Samara, 443100; Moscow, 119333