TY - JOUR
T1 - Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li6La3ZrTaO12
T2 - An in situ temperature-dependence investigation (2.5 ≤ T ≤ 873 K)
AU - Redhammer, Günther J.
AU - Meven, Martin
AU - Ganschow, Steffen
AU - Tippelt, Gerold
AU - Rettenwander, Daniel
N1 - Publisher Copyright:
© 2021 International Union of Crystallography. All rights reserved.
PY - 2021/2/1
Y1 - 2021/2/1
N2 - 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 Ia 3 d) 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.
AB - 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 Ia 3 d) 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.
KW - In situ temperature dependence
KW - LLZO-type solid-state electrolyte
KW - Single-crystal neutron diffraction
KW - Stability on ageing
UR - http://www.scopus.com/inward/record.url?scp=85110888363&partnerID=8YFLogxK
U2 - 10.1107/S2052520620016145
DO - 10.1107/S2052520620016145
M3 - Article
AN - SCOPUS:85110888363
SN - 2052-5192
VL - 77
SP - 123
EP - 130
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ER -