Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7
Idioma
en
Article de revue
Este ítem está publicado en
Journal of Solid State Chemistry. 2013, vol. 202, p. 227-233
Elsevier
Resumen en inglés
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 ...Leer más >
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.< Leer menos
Palabras clave en inglés
Phosphides
Lithium mobility
DFT calculations
COOP
Orígen
Importado de HalCentros de investigación