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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

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Abstract—

Geometrical and topological analysis of the crystal structures Li12Mg20Al8Zn60-oC100 (a = 5.102 Å, b = 23.477 Å, c = 13.691 Å, V = 1639.90 Å3, space group Cmcm) and Li4Ca32Mg8Ge32-oP76 (a = 21.98 Å, c = 18.560 Å, V = 1826.58 Å3, 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 Mg5 and Zn5, 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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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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Shevchenko, V.Y., Ilyushin, G.D. 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. Glass Phys Chem 48, 478–486 (2022). https://doi.org/10.1134/S1087659622600612

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