Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures

Crystals

Juli-Anna Dolyniuk¹ 

[1] Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA; E-Mail

关键词: Zintl phase;    crystal structure;    P₇ cluster;    heptaphosphanortricyclane;    electronic structure;    electron localization function;   

DOI  :  10.3390/cryst3030431

来源: mdpi

【 摘 要 】

Two barium phosphide halides, Ba₂P₇Br and Ba₂P₇I, were synthesized and structurally characterized by single crystal X-ray diffraction. Both compounds crystallize in the monoclinic space group P2₁/m (No. 11) and are isostructural to Ba₂P₇Cl. The crystal structures of Ba₂P₇X (X = Cl, Br, I) feature the presence of heptaphosphanortricyclane P₇³⁻ clusters along with halogen anions and barium cations. According to the Zintl concept, Ba₂P₇X 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 P₇³⁻ clusters was analyzed by means of electron localization function. The elemental compositions were confirmed using energy dispersive X-ray spectroscopy.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.