Hydride Conductivity in an Anion-Ordered Fluorite
Structure LnHO with an Enlarged Bottleneck
Version 2 2019-08-23, 14:50
Version 1 2019-08-23, 14:43
Posted on 2019-08-23 - 14:50
We report on the
hydride (H–) conductivity in fluorite-type LnHO
oxyhydrides (Ln = lanthanide) using samples prepared under high pressure.
It is found that, despite its “stoichiometric” composition,
the anion-ordered phase (Ln = La, Nd) exhibits hydride conductivity
(e.g., 2.3 × 10–5 S cm–1 for
NdHO at 300 °C), while the anion-disordered one (Ln = Gd, Er)
is an ionic insulator. The systematic structural analysis combined
with computational calculations has revealed the indirect interstitial
mechanism, where H– anions migrate between the tetrahedral
and octahedral sites through a triangular Ln3 bottleneck
expanded by the anion order, with a critical bottleneck radius of
1.18 Å. This study may offer a general guide for the design and
control of suitable anion diffusion pathways for oxyhydrides and more
generally mixed-anion compounds.
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Ubukata, Hiroki; Broux, Thibault; Takeiri, Fumitaka; Shitara, Kazuki; Yamashita, Hiroki; Kuwabara, Akihide; et al. (2019). Hydride Conductivity in an Anion-Ordered Fluorite
Structure LnHO with an Enlarged Bottleneck. ACS Publications. Collection. https://doi.org/10.1021/acs.chemmater.9b01968
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AUTHORS (8)
HU
Hiroki Ubukata
TB
Thibault Broux
FT
Fumitaka Takeiri
KS
Kazuki Shitara
HY
Hiroki Yamashita
AK
Akihide Kuwabara
GK
Genki Kobayashi
HK
Hiroshi Kageyama