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Free keywords:
transition metal arsenides; transition metal antinumides; X-ray diffraction; single crystal structure analysis; electron localization function; bonding analysis; DFT bandstructure calculations
Abstract:
The structural relations of the intermetallic compounds Cu2Sb, Mn2Sb,
Fe2As, Mn2As, Cr2As, Sc2Sb as well as of YTiSi and ZrSiS, all adopting
the PbFCl structure, are discussed. In the course of these
investigations, the crystal structures of Mn2Sb, Mn2As and Fe2As have
been redetermined and refined from single crystal data. Bandstructures
have been calculated in the framework of Density Functional Theory. The
bonding properties are compared on the basis of partial densities of
states, of the Crystal Orbital Hamilton Population (COHP) and of the
Electron Localization Function (ELF). The trend of the d electrons to
become more localized with increasing number leads to different bonding
conditions in the compounds discussed.
