Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals

Alexander Ovchinnikov; Svilen Bobev

doi:10.1016/j.dib.2018.12.040

Data from the electronic band structures of several Zintl phases with group 15 elements and the transition metals

Data Brief. 2018 Dec 16:22:446-450. doi: 10.1016/j.dib.2018.12.040. eCollection 2019 Feb.

Authors

Alexander Ovchinnikov¹, Svilen Bobev¹

Affiliation

¹ Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA.

Abstract

Electronic band structures of the following compounds - Cs₄Cd(As₇)₂, K₂PdP₂, K₅CuAs₂, Na₂CuP and K₃Cu₃P₂ - all computed by means of the TB-LMTO-ASA code. The calculations show that for all compounds, the bonding states are occupied, while the antibonding orbitals are vacant. This confirms the partitioning of the valence electrons according to the Zintl-Klemm formalism. The data is related todoi.org/10.1016/j.jssc.2018.11.029 (Ovchinnikov and Bobev, 2019) [1].