Electronic structure and chemical bonding of Li4Pt3Si

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

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

The electronicstructure of rhombohedral Li4Pt3Si (space group R32) is examined from ab initio with an assessment of the properties of chemicalbonding relating to the presence of different Li and Pt Wyckoff sites. The structure with totally de-intercalated Li keeps the characteristics of the pristine compound with a reduction of the volume albeit with less cohesive energy. The binding energies of Li point to different bonding intensities according to their different Wyckoff sites and indicate the possibility of delithiation.

Mots clés: Ab initio calculations; Electronic structure; Chemical bond; Inorganic compounds

Domaines: Matériaux

Samir F. Matar, Rainer Pöttgen, Adel F. Al Alam, Naïm Ouaïni. Electronic structure and chemical bonding of Li4Pt3Si. Chemical Physics Letters, 2012, 542, pp.47-51. ⟨10.1016/j.cplett.2012.05.075⟩. ⟨hal-00719784⟩