Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2CO12P7

作者：Matar Samir F; Al Alam Adel; Ouaini Naim; Poettgen Rainer

来源：Journal of Solid State Chemistry, 2013, 202: 227-233.

DOI：10.1016/j.jssc.2013.03.032

• Phosphides
• Lithium mobility
• OFT calculations
• COOP

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.

• 出版日期2013-6