Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7
Language
en
Article de revue
This item was published in
Journal of Solid State Chemistry. 2013, vol. 202, p. 227-233
Elsevier
English Abstract
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 ...Read more >
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.Read less <
English Keywords
Phosphides
Lithium mobility
DFT calculations
COOP
Origin
Hal imported