Underpinning energetics of lithium bonding and stability in the LiePteSn system
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Institut für Anorganische und Analytische Chemie | |
| dc.contributor.author | PÖTTGEN, Rainer | |
| dc.date.issued | 2012 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Lithium ternary intermetallics | |
| dc.subject.en | DFT | |
| dc.subject.en | Delithiation | |
| dc.subject.en | Chemical bonding | |
| dc.title.en | Underpinning energetics of lithium bonding and stability in the LiePteSn system | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2012.08.013 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 1471-1475 | |
| bordeaux.volume | 14 | |
| bordeaux.issue | 10 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00745573 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00745573v1 | |
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