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Determination of deuterium location in Ba$$_{3}$$Ca$$_{1.18}$$Nb$$_{1.82}$$O$$_{8.73}$$

Shimoyama, Tomotaka*; Tojo, Takeo*; Kawaji, Hitoshi*; Atake, Toru*; Igawa, Naoki   ; Ishii, Yoshinobu*

The neutron diffraction study was carried out to determine the location of proton conducting mixed perovskite-type oxide Ba$$_{3}$$Ca$$_{1.18}$$Nb$$_{1.82}$$O$$_{8.73}$$ at 300K. The obtained data have been analyzed by the Rietveld method and the maximum entropy method. The crystal structure of the sample is refined on the basis of the cubic structure with the space group ${it Fm}$-3${it m}$. We found that oxide ion locates at 24${it e}$ site and deuterium 96${it j}$ site, respectively. The distance between oxide ion and deuterium sites is about 0.72${AA}$, which is shorter than the normal distance of OD group. The oxygen in OD group is shifted from 24${it e}$ site slightly toward the opposite side of deuterium and the deuterium is shifted to the Ca/Nb mixed site.

Language

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English

Journal

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Solid State Ionics

Volume

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179

Number

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7-8

Pages

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p.231 - 235

Publication Year/Month

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2008/04

Meeting title

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Held date

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Location (city)

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Location (country)

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Patent information

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PDF

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Paper URL

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https://doi.org/10.1016/j.ssi.2008.01.064

DOI for research data

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Keywords

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no keyword

Research Facility

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JRR-3M(研究炉3)  

Press Release

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Article of JAEA R&D Review

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Cooperating Institute

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Accesses

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- Accesses

InCites™

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Percentile:54.78

Category:Chemistry, Physical

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