Anomalous X-ray diffraction study of Pr-substituted BaCeO_(3-δ)

Juan F. Basbus; Alberto Caneiro; Leopoldo Suescun; Diego G. Lamas; Liliana V. Mogni; D. G. Billing

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Anomalous X-ray diffraction study of Pr-substituted BaCeO_(3-δ)

机译：Pr取代的BaCeO_（3-δ）的异常X射线衍射研究

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摘要

The effect of Pr doping on the crystal structure and site occupancy was studied for the nominally synthesized BaCe_(1-x)Pr_xO_(3-δ) (x = 0, 0.2, 0.4, 0.6 and 0.8) perovskites using anomalous X-ray powder diffraction (AXRD) data and Rietveld analysis. Crystal structure parameters were accurately determined using 10 000 eV photons, and the Pr occupancy was refined using data collected with 5962 eV photons, close to the Pr LIII absorption edge. BaCe_(1-x)Pr_xO_(3-δ) crystallizes in the Pnma (No. 62) space group for all x values. Pr cations are mainly located at the Ce sites (perovskites B site), but a small fraction of them increasingly substitute some of the Ba ions at the A site as Pr content increases. The Pr doping introduces electronic defects (Pr~(+3)/Pr~(+4)) and oxygen vacancies needed for H_2O incorporation and H-ionic conductivity. A decrease in the orthorhombic distortion would produce the opposite effects on the electronic and ionic mobility. The electronic mobility should increase due to an improvement in the overlap of the (Ce/Pr)4f–O2p orbital, while the proton mobility should decrease as a consequence of a larger hopping distance.

机译：研究了使用异常X射线粉末对名义合成的BaCe_（1-x）Pr_xO_（3-δ）（x = 0、0.2、0.4、0.6和0.8）钙钛矿中Pr掺杂对晶体结构和位点占据的影响。衍射（AXRD）数据和Rietveld分析。使用10000 eV光子可以准确确定晶体结构参数，并使用接近于Pr LIII吸收边缘的5962 eV光子收集的数据来改善Pr的占有率。对于所有x值，BaCe_（1-x）Pr_xO_（3-δ）在Pnma（第62号）空间组中结晶。 Pr阳离子主要位于Ce部位（钙钛矿B部位），但是随着Pr含量的增加，它们中的一小部分逐渐取代了A部位的某些Ba离子。 Pr掺杂会引入电子缺陷（Pr〜（+3）/ Pr〜（+4））和H_2O掺入和H离子电导率所需的氧空位。正交畸变的减小将对电子和离子迁移率产生相反的影响。由于（Ce / Pr）4f–O2p轨道重叠的改善，电子迁移率应增加，而由于跳变距离较大，质子迁移率应下降。

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来源
《Acta Crystallographica, Section B. Structural science, crystal engineering and materials》 |2015年第4期|共8页
作者
Juan F. Basbus; Alberto Caneiro; Leopoldo Suescun; Diego G. Lamas; Liliana V. Mogni; D. G. Billing;
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正文语种 eng
中图分类晶体学;
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anomalous X-ray diffraction; synchrotron X-ray diffraction; electronic and ionic mobility; proton conductor; solid oxide fuel cells;

机译：异常X射线衍射;同步辐射X射线衍射;电子和离子迁移率;质子导体;固体氧化物燃料电池;

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1. Anomalous X-ray diffraction study of Pr-substituted BaCeO_(3-δ) [J] . Juan F. Basbus, Alberto Caneiro, Leopoldo Suescun, Acta Crystallographica, Section B. Structural science, crystal engineering and materials . 2015,第4期

机译：Pr取代的BaCeO_（3-δ）的异常X射线衍射研究
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机译：光伏应用的异常X射线衍射研究。

Anomalous X-ray diffraction study of Pr-substituted BaCeO_(3-δ)

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