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Crystallographic analysis reveals atomic site occupancy in Cu2Sb-type phases using Dirichlet construction, highlighting valence electron counts as determinants of structural stability.
It is observed that neither inspection of z values, consideration of near-neighbour coordination, nor chemical considerations show in all cases which atom occupies site 2 (c I) and which site 2 (c II) of the Cu2Sb tP6 structure. Calculation of the Wirkungsbereiche by the Dirichlet construction shows indisputably which site is which. Assignments are made for all phases whose z values have been determined. Separation of phases with the Cu2Sb structure into two groups is effected on chemical considerations and observed physical properties. Wirkungsbereiche, near-neighbour coordination, and framework descriptions of the structure are discussed, as well as related derived structure types. Stability and availability of the structure is discussed in relation to the number of valency electrons provided by the component atoms.
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