Dawson, James

Goldmann, Ben

Islam, M Saiful

Morgan, Benjamin

Zeier, Wolfgang

English

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        Citation for published version:Goldmann, B, Dawson, J, Zeier, W, Morgan, B & Islam, MS 2023, 'Atomic-scale studies of structural and cationeffects in fast-ion conductors', RSC 1st Annual Symposium for Advanced Battery Materials, London, UK UnitedKingdom, 8/11/23.Publication date:2023Document VersionPublisher's PDF, also known as Version of recordLink to publicationPublisher RightsCC BYUniversity of BathAlternative formatsIf you require this document in an alternative format, please contact:openaccess@bath.ac.ukGeneral rightsCopyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright ownersand it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.Take down policyIf you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediatelyand investigate your claim.Download date: 08. Jan. 2024Fig. 2 – Temperature-dependent Na+ conductivities for doped Na3OCl with 1.2% vacancy concentration.Atomic-scale studies of structural and cation effects in fast-ion conductorsBen Goldmann, James Dawson, Wolfgang Zeier, Ben Morgan and Saiful IslamDepartment of Chemistry, University of Bath, BA2 7AY, UK | email: bag27@bath.ac.ukDepartment of Materials, University of Oxford, OX2 6NN, UK | email: saiful.islam@materials.ox.ac.ukFig. 4 – Layered monoclinic Li3ScCl6. (Bohnsack,1997)Fig. 5 – Spinel-like cubic Li3ScCl6. (Nazar, 2020)Li-ion Conduction vs StructureFig. 7 – Temperature-dependent Li+ conductivities for layered monoclinic and spinel-like cubic Li3ScCl6.Monoclinic with all levels of stacking fault (0, 33, 67, 100%): ∼ 2.3 mS/cm RT cond. → all Li sites used for migrationCubic: ∼ 1.3 mS/cm RT cond. → fully occupied Li sites highly trapping → 65% of Li immobileLi3ScCl6 StructuresFig. 1 – The anti-perovskite Na3OCl structure.Anti-perovskite Na3OClAIM: Atomistic modelling of Na3OCl solid electrolyte to gain insight into:aliovalent doping to increase Na-vacancy concentration.Na-ion conduction mechanism and performance.NaDoping and Na-ion ConductionAIM: Machine-learning assisted modelling of ccp-based Li3ScCl6 structures to gain insight into the effect of cation ordering on Li-ion conduction mechanism and performance.Na6O octahedronFavourable    dopants: Mg2+,  Ca2+, Al3+ and Ga3+Max. Na-ion cond. with Mg dopantDoped materials: higher activation energy (Ea) than undoped material→ clusteringFig. 3 – Na ion trajectories (blue) in (a) undoped and (b) Al-doped Na3OCl.ClODefect Clustering EffectsDoping → dopant-Na vacancy clustering → higher Ea than undoped with NaCl SchottkyClustering trend: Al3+ > Ga3+ > Ca2+ > Mg2+Clustering minimised: ∼1.2% vacancy conc.(a) (b)PUBLICATION: Goldmann, B. A. et al.,           J. Mater. Chem. A, 2022, 10, 2249-2255(b) (d)(a) (c)Fig. 6 – Stacking faults in layered monoclinic Li3ScCl6. (b-d) Three different stacking relative to (a) looking down the ccp layers.ccp lattice + no C3 symmetry in Sc-rich layers → 3 different stacking → stacking faultsNo significant energy penaltyStacking fault monoclinic can appear similar to cubic via spectroscopyStacking Faults in Monocliniclayered monoclinicspinel-like cubicLiCl6ScCl6

Atomic-scale studies of structural and cation effects in fast-ion conductors

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Atomic-scale studies of structural and cation effects in fast-ion conductors

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