Abstract
AbstractLaves phases comprise a large group of intermetallic compounds with general composition AB2 and multi-component derivatives. The crystal structures of Laves phases are often regarded as closest packing of spheres. This observation, beginning with very early work on Laves phases, has led many researchers over the years, to emphasize the role of geometrical factors in the formation of Laves phases. In order to develop a firm understanding of chemical bonding in Laves phases and assess the importance of geometrical factors, we undertake a first-principles-electronic structure-based chemical bonding analysis for several representatives. As a first step towards this goal we concentrate on the K-Cs system which contains the Laves phase CsK2 and the hexagonal Cs6K7 compounds. In such alkali-metal-only compounds it is generally expected that chemical bonding effects are minimal. Atom volumina and charge transfer investigations reported here, however, suggest that even in alkali metal-alkali metal Laves phases chemical bonding plays a non-negligible role.
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