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
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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.
Dolyniuk J-A, Kovnir K. Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures. Crystals. 2013; 3(3):431-442.
Dolyniuk, Juli-Anna; Kovnir, Kirill. 2013. "Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures." Crystals 3, no. 3: 431-442.