Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7
Langue
en
Article de revue
Ce document a été publié dans
Journal of Solid State Chemistry. 2013, vol. 202, p. 227-233
Elsevier
Résumé en anglais
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 ...Lire la suite >
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.< Réduire
Mots clés en anglais
Phosphides
Lithium mobility
DFT calculations
COOP
Origine
Importé de halUnités de recherche