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000878099 1001_ $$0P:(DE-HGF)0$$aCase, David$$b0
000878099 245__ $$aStructure and ion transport of lithium-rich Li1+Al Ti2−(PO4)3 with 0.3<x<0.5: A combined computational and experimental study
000878099 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2020
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000878099 520__ $$aNew solid state electrolytes are becoming increasingly sought after in the drive to replace flammable liquid electrolytes. To this end, several Li conducting solids have been identified as promising candidates including Li stuffed garnets and more recently Li-rich materials such as Li1+xAlxTi2−x(PO4)3 with 0.3< x <0.5. However, the structure/property relationships of LATP are incredibly sensitive to synthesis conditions and therefore challenging to optimise. In this joint computational and experimental investigation, we examine the structural sensitivities by modelling the site occupancies at varying temperature, which clarifies previously reported discrepancies of the crystal structures. Furthermore, we investigate the Li ion transport properties which have not reported computationally before. We confirm from our simulations that the migration pathway only involves the M1(6b) and M2(18e) site, in excellent agreement with the neutron diffraction data, clarifying all past controversies regarding the Li ion occupancies in LATP. Interestingly, we calculate low migration barriers (0.3 eV) in line with experimental findings but also show evidence of Li ion trapping on Al doping in LATP (where x = 0.4), possibly explaining the experimental observation that the Li ion conductivity does not improve above x = 0.3, due to a stronger repulsion between Li+–>Ti4+ compared to Li+–>Al3+. Furthermore, our calculated ionic conductivities are in excellent agreement with experimental values, highlighting the robustness of our computational models.
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000878099 7001_ $$0P:(DE-HGF)0$$aMcSloy, Adam J.$$b1
000878099 7001_ $$0P:(DE-HGF)0$$aSharpe, Ryan$$b2
000878099 7001_ $$0P:(DE-HGF)0$$aYeandel, Stephen R.$$b3
000878099 7001_ $$0P:(DE-HGF)0$$aBartlett, Thomas$$b4
000878099 7001_ $$0P:(DE-HGF)0$$aCookson, James$$b5
000878099 7001_ $$0P:(DE-Juel1)156509$$aDashjav, Enkhtsetseg$$b6$$ufzj
000878099 7001_ $$0P:(DE-Juel1)129667$$aTietz, Frank$$b7$$ufzj
000878099 7001_ $$0P:(DE-HGF)0$$aNaveen Kumar, C. M.$$b8
000878099 7001_ $$0P:(DE-HGF)0$$aGoddard, Pooja$$b9$$eCorresponding author
000878099 773__ $$0PERI:(DE-600)1500750-9$$a10.1016/j.ssi.2019.115192$$gVol. 346, p. 115192 -$$p115192$$tSolid state ionics$$v346$$x0167-2738$$y2020
000878099 8564_ $$uhttps://juser.fz-juelich.de/record/878099/files/Structure%20and%20Ion%20Transport%20of%20LATP.pdf$$yPublished on 2020-01-10. Available in OpenAccess from 2022-01-10.
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