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

Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA
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Crystals 2013, 3(3), 431-442; https://doi.org/10.3390/cryst3030431
Received: 1 June 2013 / Revised: 16 July 2013 / Accepted: 6 August 2013 / Published: 26 August 2013
(This article belongs to the Special Issue New Trends in Intermetallics Development and Application)
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. View Full-Text
Keywords: Zintl phase; crystal structure; P7 cluster; heptaphosphanortricyclane; electronic structure; electron localization function Zintl phase; crystal structure; P7 cluster; heptaphosphanortricyclane; electronic structure; electron localization function
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Dolyniuk, J.-A.; Kovnir, K. Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures. Crystals 2013, 3, 431-442.

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