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Crystals 2013, 3(3), 431-442; doi:10.3390/cryst3030431
Article

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

 and
*
Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA
* Author to whom correspondence should be addressed.
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)
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Abstract

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.
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
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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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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