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000943463 0247_ $$2doi$$a10.1021/acs.jpcc.2c07835
000943463 0247_ $$2ISSN$$a1932-7447
000943463 0247_ $$2ISSN$$a1932-7455
000943463 0247_ $$2datacite_doi$$a10.34734/FZJ-2023-01034
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000943463 1001_ $$0P:(DE-HGF)0$$aTill, Paul$$b0
000943463 245__ $$aOn the Local Structure in Ordered and Disordered $Closo$-hydroborate Solid Electrolytes
000943463 260__ $$aWashington, DC$$bACS Publications$$c2023
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000943463 520__ $$aNa+closo-hydroborates are a heavily researched solid electrolyte class for applications in all-solid-state Na batteries. The structural characterization of these materials is notoriously challenging due to the elements involved and the fast rotational motion of hydroborate cages. The average structures obtained by Bragg diffraction have numerous atomic positions with low occupancies, complicating the determination of actual atom–atom distances. Total average scattering and derived pair distribution functions display atom–atom distances in real space, providing additional structure information to the average crystal structure. In this work, we present the pair distribution functions of the five different Na+closo-hydroborates: Na2B10H10, Na2B12H12, NaCB11H12, and the mixtures of 1:1 Na2B12H12/Na2B10H10 and 2:1 NaCB11H12/Na2B12H12. All pair distribution functions show a fast decay of peak height with increasing atom–atom distance on the local scale, suggesting a low correlation of atom motions between hydroborate cages, as observed in various other molecular crystals. The combination of Bragg diffraction, showing the average ordering of closo-hydroborate cages, and pair distribution function analysis, providing local atom–atom distances, is a useful tool to develop a deeper understanding of the closo-hydroborates and also of other plastic crystals.
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000943463 7001_ $$0P:(DE-HGF)0$$aAsakura, Ryo$$b1
000943463 7001_ $$00000-0002-8394-9646$$aRemhof, Arndt$$b2
000943463 7001_ $$0P:(DE-Juel1)184735$$aZeier, Wolfgang G.$$b3$$eCorresponding author
000943463 773__ $$0PERI:(DE-600)2256522-X$$a10.1021/acs.jpcc.2c07835$$gVol. 127, no. 2, p. 987 - 993$$n2$$p987 - 993$$tThe journal of physical chemistry <Washington, DC> / C$$v127$$x1932-7447$$y2023
000943463 8564_ $$uhttps://juser.fz-juelich.de/record/943463/files/manuscript_pre_publisher.pdf$$yPublished on 2023-01-09. Available in OpenAccess from 2024-01-09.
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