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Determination of crystal structure and charge density of (Ba$$_{0.5}$$Sr$$_{0.5}$$)(Co$$_{0.8}$$Fe$$_{0.2}$$)O$$_{2.33}$$ by Rietveld refinement and maximum entropy method analysis

Rietveld法/MEM解析による(Ba$$_{0.5}$$Sr$$_{0.5}$$)(Co$$_{0.8}$$Fe$$_{0.2}$$)O$$_{2.33}$$の結晶構造と電子密度分布の決定

伊藤 孝憲*; 西田 有希*; 冨田 文*; 藤江 良紀*; 北村 尚斗*; 井手本 康*; 大坂 恵一*; 廣沢 一郎*; 井川 直樹

Ito, Takanori*; Nishida, Yuki*; Tomita, Aya*; Fujie, Yoshinori*; Kitamura, Naoto*; Idemoto, Yasushi*; Osaka, Keiichi*; Hirosawa, Ichiro*; Igawa, Naoki

(Ba$$_{0.5}$$Sr$$_{0.5}$$)(Co$$_{0.8}$$Fe$$_{0.2}$$)O$$_{2.33}$$の結晶構造と電子密度分布を中性子回折及びX線回折法によって解析した。結晶構造は空間群${it Pnma}$の分割原子モデルによる解析の結果、酸素1(4${it c}$)及び酸素2(8${it d}$)サイトの席占有率が各0.59, 0.87であり、(Co, Fe)-O2面は異方性共有結合とイオン結合、(Ba, Sr)-O1結合は低密度のイオン結合性であることが明らかになった。

The crystal structure and charge density of (Ba$$_{0.5}$$Sr$$_{0.5}$$)(Co$$_{0.8}$$Fe$$_{0.2}$$)O$$_{2.33}$$ were investigated by the Rietveld refinement method and the maximum entropy method by using neutron and synchrotron X-ray diffraction. The crystal structure was refined by using the split atom model to cation sites with the space group, ${it Pnma}$. The site occupancies of O1(4${it c}$) and O2(8${it d}$) sites were 0.59 and 0.87, respectively. It was found that the (Co, Fe)-O2 plane in the sample has anisotropic covalent and ionic bands, and that the (Ba, Sr)-O1 bond was ionic with a low charge density.

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パーセンタイル:22.27

分野:Physics, Condensed Matter

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