Journal Article

FZJ-2021-05255

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li$_6$La$_3$ZrTaO$_{12}$: an in situ temperature-dependence investigation (2.5 K ≤ T ≤ 873 K)

Redhammer, G. J. (Corresponding author) ; Meven, M.FZJ*RWTH* ; Ganschow, S. ; Tippelt, G. ; Rettenwander, D.

2021
Wiley-Blackwell Oxford [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/29579  doi:10.1107/S2052520620016145

Abstract: Large single crystals of garnet-type Li6La3ZrTaO12 (LLZTO) were grown by the Czochralski method and analysed using neutron diffraction between 2.5 and 873 K in order to fully characterize the Li atom distribution, and possible Li ion mobility in this class of potential candidates for solid-state electrolyte battery material. LLZTO retains its cubic symmetry (space group Ia3d) over the complete temperature range.When compared to other sites, the octahedral sites behave as the most rigid unit and show the smallest increase in atomic displacement parameters and bond length. The La and Li sites show similar thermal expansion in their bond lengths with temperature, and the anisotropic and equivalent atomic displacement parameters exhibit a distinctly larger increase at temperatures above 400 K. Detailed inspection of nuclear densities at the Li1 site reveal a small but significant displacement from the 24d position to the typical 96h position, which cannot, however, be resolved from the single crystal X-ray diffraction data. The site occupation of LiI ions on Li1 and Li2 sites remains constant, so there is no change in site occupation with temperature.

Keyword(s): Energy (1st) ; Chemistry (2nd) ; Crystallography (2nd)

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Contributing Institute(s):

1. JCNS-FRM-II (JCNS-FRM-II)
2. Heinz Maier-Leibnitz Zentrum (MLZ)
3. JARA-FIT (JARA-FIT)
4. Streumethoden (JCNS-2)

Research Program(s):

1. 6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ) (POF4-6G4) (POF4-6G4)

Experiment(s):

1. HEiDi: Single crystal diffractometer on hot source (SR9b)

Appears in the scientific report 2021

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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