Underpinning energetics of lithium bonding and stability in the LiePteSn system
Résumé
Within the Li-Pt-Sn system, we examine the electronic structures and Li-binding of LiPtSn2, Li2PtSn and Li3Pt2Sn3 with fluorite-related crystal structures. The structures with totally de-intercalated lithium keep the characteristics of the pristine ternary compound with a reduction of the volume. In Li3Pt2Sn3 the binding energies of lithium belonging to three crystallographically inequivalent Wyckoff sites are different and point to distinct activities of de-intercalation concomitant with site-selective bonding magnitudes. The derived potentials are within the range of non-oxide binary and ternary lithium based compounds and indicate the possibility of at least partial delithiation.