Abstract
A combinatory-topological analysis and simulation of the self-assembly of the crystal structure of (Sr2Au6)(Ga3)–hR66 (spatial group R-3c, a = b = 8.419, c = 21.911 A, V = 1345A3) is performed by the computer methods (ToposPro software package). A new geometric type of the polyhedral precursor cluster K8 = 0@8(Sr2Au6), where Au6 rings are the base and Sr atoms serve as peaks, is established. The symmetry of the K8 cluster corresponds to –3 and the center of the cluster occupies position 6b. Another cluster K3 = 0@Ga3 also exhibits a close symmetry of 32 and the center of the cluster occupies position 6a. A primary chain $$S_{3}^{1}$$ is formed upon the binding of [(Sr2Au6)(Ga3)]2 dimers. The distance between the centers of dimers appeared to determine the values of the modulus of the translation vector a = 8.419 A. The symmetry and topological code of the self-assembly of the 3D structures from precursor clusters K8 and K3 are simulated.
Published Version
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