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Defect chemistry and oxygen ion migration in the apatite-type materials La9.33Si6O26 and La8Sr2Si6O26
Abstract
Computer modelling techniques have been used to examine the mechanistic features of oxygen ion transport in the La8Sr2Si6O26 and La9.33Si6O26 apatite-oxides at the atomic level. The potential model reproduces the observed complex structures of both phases, which are comprised of [SiO4] tetrahedral units and La/O channels. Defect simulations have examined the lowest energy interstitial and vacancy sites. The results suggest that oxygen ion migration in La8Sr2Si6O26 is via a vacancy mechanism with a direct linear path between O5 sites. Interstitial oxygen migration is predicted for La9.33Si6O26via a non-linear (sinusoidal-like) pathway through the La3/O5 channel. The simulations demonstrate the importance of local relaxation of [SiO4] tetrahedra to assist in the facile conduction of oxygen interstitial ions. In general, the modelling study confirms that the high ionic conductivity in silicate-based apatites (with oxygen excess or cation vacancies) is mediated by oxygen interstitial migration.
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Cites
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Metadata
- Authors
- Tolchard, J. R., Islam, M. S., & Slater, P. R.
- Venue
- Journal of Materials Chemistry
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2003
- Volume
- 13
- Issue
- 8
- Pages
- 1956
- ISSN
- 0959-9428 (ISSN-L)
- 1364-5501
- OpenAlex
- W1991764348
- Cited by
- 272
- References
- 8
- FWCI
- 8.69
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tolchard, J. R., Islam, M. S., & Slater, P. R. (2003). Defect chemistry and oxygen ion migration in the apatite-type materials La9.33Si6O26 and La8Sr2Si6O26. Journal of Materials Chemistry. https://doi.org/10.1039/b302748c
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