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Abstract
Anti-NASICON Fe2(MoO4)3 (P21/c) shows significant structural and electrochemical differences in the intercalation of Li+ and Na+ ions. To understand the origin of this behavior, we have used a combination of in-situ X-ray and high-resolution neutron diffraction, total scattering, electrochemical measurements, density functional theory calculations, and symmetry-mode analysis. We find that for Li+-intercalation, which proceeds via a two-phase monoclinic-to-orthorhombic (Pbcn) phase transition, the host lattice undergoes a concerted rotation of rigid polyhedral subunits driven by strong interactions with the Li+ ions, leading to an ordered lithium arrangement. Na+- intercalation, which proceeds via a two-stage solid solution insertion into the monoclinic structure, similarly produces rotations of the lattice polyhedral subunits. However, using a combination of total neutron scattering data and density-functional theory calculations, we find that while these rotational distortions upon Na+ intercalation are fundamentally the same as for Li+ intercalation, they result in a far less coherent final structure, with this difference attributed to the substantial difference between the ionic radii of the two alkali metals.
Original language | English |
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Pages (from-to) | 4492-4500 |
Journal | Chemistry of Materials |
Volume | 28 |
Issue number | 2 |
Early online date | 27 May 2016 |
DOIs | |
Publication status | Published - 28 Jun 2016 |
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Dive into the research topics of 'Influence of rotational distortions on Li+- and Na+- intercalation in anti-NASICON Fe2(MoO4)3'. Together they form a unique fingerprint.Projects
- 1 Finished
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Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
1/10/14 → 30/09/19
Project: Research council
Equipment
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High Performance Computing (HPC) Facility
Steven Chapman (Manager)
University of BathFacility/equipment: Facility