Ab initio investigations of the electronic structures and chemical bonding in LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}

The electronic structures of the metal-rich phosphides LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7} were studied by DFT calculations. Both phosphides consist of three-dimensional [Co{sub 6}P{sub 4}] and [Co{sub 12}P{sub 7}] polyanionic networks which leave hexagonal channels for the lithium a...

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Veröffentlicht in:	Journal of solid state chemistry 2013-06, Vol.202
Hauptverfasser:	Matar, Samir F., Université de Bordeaux, ICMCB, UPR 9048, F‐33600 Pessac, Al-Alam, Adel, Ouaini, Naïm, Pöttgen, Rainer
Format:	Artikel
Sprache:	eng
Schlagworte:	ATOMS CHEMICAL BONDS COBALT ELECTRONIC STRUCTURE INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY LITHIUM PHOSPHIDES PHOSPHORUS
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