Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7

Samir F. Matar (1) , Adel F. Al Alam (2) , Naïm Ouaïni (2) , Rainer Pöttgen (3)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Faculté des Sciences et de Génie Informatique
3 Institut für Anorganische und Analytische Chemie

The electronic structures of the metal-rich phosphides LiCo6P4 and Li2Co12P7 were studied by DFT calculations. Both phosphides consist of three-dimensional [Co6P4] and [Co12P7] polyanionic networks which leave hexagonal channels for the lithium atoms. COOP data show strong Co-P and Co-Co bonding within the polyanions. The lithium atoms have trigonal prismatic phosphorus coordination. Total energy calculations indicate stability upon de-lithiation towards the Co6P4 and Co12P7 substructures.

Mots clés: Phosphides; Lithium mobility; DFT calculations; COOP

Domaines: Matériaux

Samir F. Matar, Adel F. Al Alam, Naïm Ouaïni, Rainer Pöttgen. Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7. Journal of Solid State Chemistry, 2013, 202, pp.227-233. ⟨10.1016/j.jssc.2013.03.032⟩. ⟨hal-00819107⟩