期刊
CHEMISTRY OF MATERIALS
卷 31, 期 18, 页码 7360-7366出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.9b01968
关键词
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资金
- CREST project [JPMJCR1421]
- JSPS Core-to-Core Program (A) Advanced Research Networks [16H00888]
- [JP16H06439]
- [JP16H06440]
- [17H05491]
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 x 10(-5) S cm(-1) for NdHO at 300 degrees 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 Ln(3) bottleneck expanded by the anion order, with a critical bottleneck radius of 1.18 angstrom. 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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