ISIS Neutron and Muon Source Data Journal

Phonon density of states in two compositions of LLZO

Abstract: Li7-xLa3Zr2-xAxO12 (A=Al, Ga, Nb, Ta; LLZO) is one of the premier electrolyte materials for all solid-state batteries, combining high ionic conductivity, good chemical stability, and a wide electrochemical window. On the other hand, the lithium diffusion mechanism that leads to the high conductivity remains controversial, particularly regarding the role of collective motions. Also, relatively little experimental data exists to distinguish between the proposed mechanisms. We have recently begun a systematic study of LLZO with A = Nb and x = 0 and 0.5 to fully elucidate the structure and dynamics of LLZO, with a view towards filling this knowledge gap. One key question regards the role of phonons in the diffusion. To answer this, we have carried out a single-crystal inelastic neutron scattering experiment on a sample of x = 0.5 using the MERLIN instrument. Now we wish to better understand the effect of temperature and Li stoichiometry on the overall form of the phonon density of states by performing an xPress measurement on powder samples of x = 0 and 0.5 on the MARI instrument. We have prepared large (20g) samples of x = 0 and 0.5, and plan to measure each system at approximately 3 temperatures for 3 hours each.

Principal Investigator: Dr Gøran Nilsen
Experimenter: Mr Cristhian David Hinostroza Vargas Machuca
Experimenter: Dr Diana Lucia Quintero Castro
Experimenter: Mr Zhongxun Cui
Experimenter: Dr Robin Perry

DOI: 10.5286/ISIS.E.RB2590144

ISIS Experiment Number: RB2590144

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Gøran Nilsen et al; (2025): Phonon density of states in two compositions of LLZO, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2590144

Data is released under the CC-BY-4.0 license.