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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

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Abstract

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.

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REFERENCES

  1. Inorganic Crystal Structure Database (ICSD), Karlsruhe: Fachinformationszentrum, US: Natl. Inst. Stand. Technol.

  2. Villars, P., and Cenzual, K., Pearson’s Crystal Data-Crystal Structure Database for Inorganic Compounds (PCDIC), Materials Park, OH: ASM Int.

  3. De Negri, S., Giovannini, M., and Saccone, A., Constitutional properties of the La–Cu–Mg system at 400°C, J. Alloys Compd., 2007, vol. 427, pp. 134–141.

    Article  CAS  Google Scholar 

  4. Kinzhybalo, V.V., Tyvanchuk, A.T., Melnyk, E.V., and Rykhal, R.M., The diagram of phase equilibriums of the Al–Mg–La system at 400°C, Lviv. Derzh. Univ., Ser. Khim., 1988, vol. 29, pp. 17–18.

    Google Scholar 

  5. Mishra, R., Hoffmann, R.D., and Poettgen, R., Synthesis, crystal chemistry and physical properties of ternary intermetallic compounds An2T2X (An = Pu, Am; X = In, Sn; T = Co, Ir, Ni, Pd, Pt, Rh), Z. Naturforsch., B, 2001, vol. 56, pp. 239–244.

    Article  CAS  Google Scholar 

  6. De Negri, S., Giovannini, M., and Saccone, A., Crystallochemistry of the novel two-layer RE Cu Mg4 (Re = La, Tb) ternary compounds, J. Alloys Compd., 2007, vol. 427, pp. 134–141.

    Article  CAS  Google Scholar 

  7. Giovannini, M., Bauer, E., Hilscher, G., Lackner, R., Michor, H., and Saccone, A., Structure and Kondo properties of the novel compound CeCu2Mg, Phys. B (Amsterdam, Neth.), 2006, vol. 378, pp. 831–832.

    Google Scholar 

  8. Poettgen, R., Fugmann, A., Hoffmann, R.D., Rodewald, U.C., and Niepmann, D., Intermetallic cerium compounds with ordered U3Si2 type structure, Z. Naturforsch., B, 2000, vol. 55, pp. 155–161.

    Article  Google Scholar 

  9. Solokha, P., Pavlyuk, V., Saccone, A., de Negri, S., Prochwicz, W., Marciniak, B., and Rozycka-Sokolowska, E., Rare earth-copper-magnesium compounds RECu9Mg2 (RE = Y, La–Nd, Sm–Ho, Yb) with ordered CeNi3-type structure, J. Solid State Chem., 2006, vol. 179, pp. 3073–3081.

    Article  CAS  Google Scholar 

  10. Berger, G. and Weiss, A., Ternary intermetallic phases with Heusler-phase type structure in the system Ag–Mg–RE (RE = La, Ce, Pr, Nd, Sm), J. Less-Common Met., 1988, vol. 142, pp. 109–121.

    Article  CAS  Google Scholar 

  11. De Negri, S., Solokha, P., Saccone, A., and Pavlyuk, V., The Y–Cu–Mg system in the 0–66.7 at % Cu concentration range: The isothermal section at 400°C, Intermetallics, 2009, vol. 17, pp. 614–621.

    Article  CAS  Google Scholar 

  12. Solokha, P., de Negri, S., Pavlyuk, V., and Saccone, A., Inhomogeneous 2D linear intergrowth structures among novel Y–Cu–Mg ternary compounds with yttrium/copper equiatomic ratio, Solid State Sci., 2009, vol. 11, pp. 801–811.

    Article  CAS  Google Scholar 

  13. Solokha, P., Pavlyuk, V., Saccone, A., de Negri, S., Prochwicz, W., Marciniak, B., and Rozycka-Sokolowska, E., Rare earth–copper–magnesium compounds RECu9Mg2 (RE = Y, La–Nd, Sm–Ho, Yb) with ordered CeNi3-type structure, J. Solid State Chem., 2006, vol. 179, pp. 3073–3081.

    Article  CAS  Google Scholar 

  14. Zhao, J.-T. and Parthe, E., Y3NiAl3Ge2, a quaternary substitution variant of the hexagonal Fe2P type, Acta Crystallogr., Sect. C, 1990, vol. 46, pp. 2273–2276.

    Article  Google Scholar 

  15. Ilyushin, G.D., New cluster precursors-K5 pyramids and K4 tetrahedra—For self-assembly of crystal structures of Mn4(ThMn4)(Mn4)-tI26, Mn4(CeCo4)(Co4)-tI26, and MoNi4-tI10 families, Crystallogr. Rep., 2022, vol. 67, no. 7, pp. 1088–1094.

    Article  CAS  Google Scholar 

  16. Shevchenko, V.Y., Medrish, I.V., Ilyushin, G.D., and Blatov, V.A., From clusters to crystals: Scale chemistry of intermetallics, Struct. Chem., 2019, vol. 30, pp. 2015–2027.

    Article  CAS  Google Scholar 

  17. Ilyushin, G.D., Intermetallic compounds NakMn (M = K, Cs, Ba, Ag, Pt, Au, Zn, Bi, Sb): Geometrical and topological analysis, cluster precursors, and self-assembly of crystal structures, Crystallogr. Rep., 2020, vol. 65, no. 4, pp. 539–545.

    Article  CAS  Google Scholar 

  18. Ilyushin, G.D., Intermetallic compounds KnMm (M = Ag, Au, As, Sb, Bi, Ge, Sn, Pb): Geometrical and topological analysis, cluster precursors, and self-assembly of crystal structures, Crystallogr. Rep., 2020, vol. 65, no. 7, pp. 1095–1105.

    Article  CAS  Google Scholar 

  19. Ilyushin, G.D., Intermetallic compounds CsnMk (M = Na, K, Rb, Pt, Au, Hg, Te): Geometrical and topological analysis, cluster precursors, and self-assembly of crystal structures, Crystallogr. Rep., 2022, vol. 67, no. 7, pp. 1075–1087.

    Article  CAS  Google Scholar 

  20. Blatov, V.A., Shevchenko, A.P., and Proserpio, D.M., Applied topological analysis of crystal structures with the program package ToposPro, Cryst. Growth Des., 2014, vol. 14, no. 7, pp. 3576–3585.

    Article  CAS  Google Scholar 

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Funding

The self-assembly of crystal structures was modeled with the support of the RF Ministry of Science and Higher Education as part of a state assignment of the Federal Research Center “Crystallography and Photonics” of the Russian Academy of Sciences, and the cluster analysis was supported by the Russian Science Foundation (project no. 21-73-30019).

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Authors and Affiliations

  1. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, 199034, St. Petersburg, Russia

    V. Ya. Shevchenko

  2. Federal Research Center “Crystallography and Photonics”, 119333, Moscow, Russia

    G. D. Ilyushin

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  1. V. Ya. Shevchenko
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  2. G. D. Ilyushin
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Correspondence to V. Ya. Shevchenko or G. D. Ilyushin.

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Shevchenko, V.Y., Ilyushin, G.D. 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. Glass Phys Chem 49, 411–420 (2023). https://doi.org/10.1134/S1087659623600461

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