ISIS Neutron and Muon Source Data Journal

Phonon dispersion of the battery electrolyte parent material Li7La3Zr2O7

Abstract: Ionic conductivity is central to many green technologies, including the Li-batteries that are now ubiquitous in our daily lives. In this context, there has been a recent drive to discover solid electrolyte materials that have conductivities approaching those of current state-of-the art liquid electrolytes. This is because solid electrolytes promise safer, more reliable, and longer-lived batteries. One particularly promising family of solid electrolyte materials is Li7-xLa3M2-xZrxO12 (M=Ta,Nb) (LLZO). We have recently carried out quasi-elastic neutron scattering experiments with polarization analysis to investigate the diffusion mechanism in one member of this family. We observed two dynamic processes, likely corresponding to local hops and long-range diffusion of lithium. Modelling of this spectrum is currently ongoing using state-of-the-art machine-learning-based molecular dynamics simulations. To complete our understanding of the diffusion mechanism in LLZO, we now wish to turn to the role of lattice vibrations ? phonons ? in promoting diffusion. As a first step to achieving this, we wish to carry out the first inelastic neutron scattering study on the non-conductive end member compound Li7La3Zr2O12.

Principal Investigator: Dr Gøran Nilsen
Experimenter: Dr Diana Lucia Quintero Castro
Experimenter: Dr Robin Perry
Experimenter: Dr Andrew Duff
Experimenter: Dr Rasmus Palm
Experimenter: Mr Zhongxun Cui
Local Contact: Dr Viviane Pecanha Antonio
Experimenter: Mr Cristhian David Hinostroza Vargas Machuca

DOI: 10.5286/ISIS.E.RB2410722

ISIS Experiment Number: RB2410722

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 dispersion of the battery electrolyte parent material Li7La3Zr2O7, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2410722

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