Bonding properties of the new zintl-phase hydrides

Abstract

We investigated the electronic structure of three recently discovered Zintl-phase hydrides: SrAl2H2, Ca3SnH 2, and Ca5Sn3H. The energy bands and the total and partial densities of states were computed by means of the full-potential linearized augmented-plane-wave method. We found the SrAl2H 2 and Ca5Sn3H hydrides are metallic and Ca 3SnH2 is a small-gap semiconductor. We analyzed the chemical bonding features of this series of compounds. © 2004 Wiley Periodicals, Inc.