The family of LiCo6P4 type compounds - trends in electronic structure and chemical bonding
نویسندگان
چکیده
Selected ternary compounds of the family of AT6X4 (LiCo6P4-type) intermetallics have been studied by ab initio methods with respect to their electronic structures and chemical bonding. The bonding characteristics highlight the role of the three-dimensional [T6X4] polyanionic networks which, within the hexagonal channels, accommodate loosely bonded A cations. In alkali metal based compounds, when T is replaced by indium (e. g. in KIn6Au4) the reverse occupancy leads to positively charged In (~+0.5) and negatively charged Au (~ –0.9). Peculiar magnetic behavior is traced out whereby a magnetic order is identified only when T is a 3d element which polarizes and induces a negative small moment on A (U) as in UCr6P4 oppositely to CeRh6X4 for X = Si, Ge. * Prof. Dr. Rainer Pöttgen Fax: +49-251-83-36002 E-mail: [email protected] Dr. Samir F. Matar Fax: +33-5-4000-2761 E-mail: [email protected] [a] CNRS, Université de Bordeaux, ICMCB 87 Avenue Dr. A. Schweitzer 33608 Pessac-Cedex, France [b] Institut für Anorganische und Analytische Chemie Universität Münster Corrensstrasse 30 48149 Münster, Germany
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