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Maximum filling principle and sublattice characteristics for the atoms of period 4 elements

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Abstract

The most important characteristics of the Voronoi-Dirichlet polyhedra (VDP) of A atoms (A = K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, or Kr) were determined. The sublattices contain chemically identical A atoms in the crystal structures of 136395 inorganic and organoelement compounds. Irrespective of the nature of period 4 element, the VDP of A atoms have most often 14 faces, the Fedorov cuboctahedron being the most abundant VDP type. In the crystals, A atoms were found to have, most often, C 1 site symmetry (75% of cases) and also C s , C i , and C 2 site symmetries (6 to 4%). Certain relationships were shown to exist between the nature of the A atom and the preferred symmetry of the site it occupies in the crystal structures.

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Original Russian Text © V.N. Serezhkin, D.V. Pushkin, L.B. Serezhkina, 2007, published in Koordinatsionnaya Khimiya, 2007, Vol. 33, No. 4, pp. 254–263.

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Serezhkin, V.N., Pushkin, D.V. & Serezhkina, L.B. Maximum filling principle and sublattice characteristics for the atoms of period 4 elements. Russ J Coord Chem 33, 244–253 (2007). https://doi.org/10.1134/S1070328407040021

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