Deep hydration of an Li7-3xLa3Zr2MIIIxO12solid-state electrolyte material: A case study on Al- and Ga-stabilized LLZO
Peer reviewed, Journal article
Published version
Åpne
Permanent lenke
https://hdl.handle.net/11250/3057747Utgivelsesdato
2022Metadata
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- Institutt for materialteknologi [2544]
- Publikasjoner fra CRIStin - NTNU [37962]
Originalversjon
Acta Crystallographica Section C: Crystal Structure Communications. 2022, 78 1-6. 10.1107/S2053229621012250Sammendrag
Single crystals of an Li-stuffed, Al- and Ga-stabilized garnet-type solid-state electrolyte material, Li7La3Zr2O12 (LLZO), have been analysed using single-crystal X-ray diffraction to determine the pristine structural state immediately after synthesis via ceramic sintering techniques. Hydrothermal treatment at 150 °C for 28 d induces a phase transition in the Al-stabilized compound from the commonly observed cubic Ia\overline{3}d structure to the acentric I\overline{4}3d subtype. LiI ions at the interstitial octahedrally (4 + 2-fold) coordinated 48e site are most easily extracted and AlIII ions order onto the tetrahedral 12a site. Deep hydration induces a distinct depletion of LiI at this site, while the second tetrahedral site, 12b, suffers only minor LiI loss. Charge balance is maintained by the incorporation of HI, which is bonded to an O atom. Hydration of Ga-stabilized LLZO induces similar effects, with complete depletion of LiI at the 48e site. The LiI/HI exchange not only leads to a distinct increase in the unit-cell size, but also alters some bonding topology, which is discussed here.