Structural Topology and Chemical Bonding in Laves Phases

Abstract

A combined analysis of the electron localizability indicator (ELI; see isosurface ELI for TiBe2) and electron density, the characteristic structural motif of the Laves phases MN2 was shown to be mainly stabilized by charge transfer from M to N. In different groups of Laves phases, the bonding situation ranges from multicenter bonds between M and N atoms to the formation of Nδ− polyanions.