The Symmetric and Topological Code of the Cluster Self-Assembly of the Icosahedral Structure of (Rb13)(Rb2O)3 (Fm-3c, cF184) Metal Oxide
- Авторы: Shevchenko V.1, Blatov V.2, Ilyushin G.2,3
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Учреждения:
- Grebenshchikov Institute of Silicate Chemistry
- Samara Center for Theoretical Materials Science
- Federal Research Center Crystallography and Photonics
- Выпуск: Том 44, № 2 (2018)
- Страницы: 55-61
- Раздел: Article
- URL: https://journals.rcsi.science/1087-6596/article/view/216395
- DOI: https://doi.org/10.1134/S1087659618020141
- ID: 216395
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Аннотация
A search for crystal structures of AnOm metal oxides containing icosahedral i–A@A12 cluster precursors is performed (TOPOS program package, ICSD and CRYSTMET databases). Among 1802 metal oxides, the local region represented by i–Cs@Cs12 is determined in the Cs7O (P-6m2) metal oxide. In the case of the (Rb13)(Rb2O)3 (Fm-3c, cF184, V = 12409.8 Å3) metal oxide, the i–Rb@Rb12 cluster precursor with the symmetry m-3 and cluster spacers in the form of Rb–O–Rb chains, which occupy the pores in the threedimensional framework, are identified. Cluster i–Rb@Rb12 occupies position 8b with the highest possible crystallographic symmetry m-3 for icosahedron. The topological type of the basic 3D network, which characterizes the packing of cluster precursors Rb13, corresponds to a simple cubic 3D network Pc (Pm-3m, cP1) with CN = 6. The symmetric and topological codes of the self-assembly processes of the crystal structure from the nanocluster precursors S30 is fully reconstructed in the following form: primary chain S31→ microlayer S32→ microframework S33. Cluster precursors in the primary chain are flipped through 90° and are characterized by the maximum possible number of Rb–Rb bonds corresponding to 8 and this mechanism of local binding is realized at all stages of the self-assembly of the 3D framework structure. During the assembly of the primary chain and microlayer, there is additional binding of the Rb@Rb12 icosahedra via the Rb atoms of three-atomic cluster spacers Rb–O–Rb. In the 3D framework structure, in the local environment of Rb@Rb12, there are 12 Rb–O–Rb cluster spacers.
Об авторах
V. Shevchenko
Grebenshchikov Institute of Silicate Chemistry
Автор, ответственный за переписку.
Email: shevchenko@isc.nw.ru
Россия, St. Petersburg, 199034
V. Blatov
Samara Center for Theoretical Materials Science
Email: shevchenko@isc.nw.ru
Россия, Samara, 443011
G. Ilyushin
Samara Center for Theoretical Materials Science; Federal Research Center Crystallography and Photonics
Email: shevchenko@isc.nw.ru
Россия, Samara, 443011; Moscow, 119333