The U4Re7Si6 type - Trends in electronic structure and chemical bonding

Samir F. Matar (1) , Bernard Chevalier (1) , Rainer Pöttgen (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Institut für Anorganische und Analytische Chemie

The electronic structures and chemical bonding of selected ternary compounds of the A4T7X6 family (of U4Re7Si6-type) intermetallics have been studied by ab initio methods. The calculations for two series: Mg4Rh7P6, Sc4Co7Ge6, Ti4Co7Ge6 and uranium containing U4Re7Si6, U4Ru7Ge6, and U4Ru7As6 show common bonding characteristics pertaining to main T1-X and T2-X interactions (T = transition metal and X = p-element) due to the peculiar crystal chemistry with T1@X6 and T2@X4 coordination polyhedra. The uranium compounds are found to be stabilized in a spin polarized ferromagnetic configuration, especially for U4Ru7Ge6 (in agreement with experiment) and U4Ru7As6.

Mots clés: U4Re7Si6-type structure; Electronic structure; Trends in chemical bonding

Domaines: Matériaux

Samir F. Matar, Bernard Chevalier, Rainer Pöttgen. The U4Re7Si6 type - Trends in electronic structure and chemical bonding. Solid State Sciences, 2014, 27, pp.5-10. ⟨10.1016/j.solidstatesciences.2013.10.008⟩. ⟨hal-00906699⟩