%0 Journal Article
%T Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures
%A Juli-Anna Dolyniuk
%A Kirill Kovnir
%J Crystals
%D 2013
%I MDPI AG
%R 10.3390/cryst3030431
%X Two barium phosphide halides, Ba 2P 7Br and Ba 2P 7I, were synthesized and structurally characterized by single crystal X-ray diffraction. Both compounds crystallize in the monoclinic space group P2 1/ m (No. 11) and are isostructural to Ba 2P 7Cl. The crystal structures of Ba 2P 7X (X = Cl, Br, I) feature the presence of heptaphosphanortricyclane P 7 3£¿ clusters along with halogen anions and barium cations. According to the Zintl concept, Ba 2P 7X compounds are electron-balanced semiconductors. Quantum-chemical calculations together with UV-Visible spectroscopy confirm the title compounds are wide bandgap semiconductors. The bonding in the P 7 3£¿ clusters was analyzed by means of electron localization function. The elemental compositions were confirmed using energy dispersive X-ray spectroscopy.
%K Zintl phase
%K crystal structure
%K P7 cluster
%K heptaphosphanortricyclane
%K electronic structure
%K electron localization function
%U http://www.mdpi.com/2073-4352/3/3/431