Abstract
Laves phases comprise a large group of binary and ternary intermetallic compounds with general composition AB2. The crystal structures of Laves phases are often regarded as closest packing of differently sized 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 compound Cs6K7. In such alkali-metal-only compounds it is generally expected that chemical bonding-caused energy 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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Grin, Y., Simon, A. & Ormeci, A. Chemical Bonding in Laves Phases Revisited: Atom Volumina in Cs-K System. MRS Online Proceedings Library 1128, 801 (2008). https://doi.org/10.1557/PROC-1128-U08-01
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DOI: https://doi.org/10.1557/PROC-1128-U08-01