氧化铈晶体相的混合价态：用键价法测定不同铈位的价态
Mixed valency in cerium oxide crystallographic phases: Determination of valence of the different cerium sites by the bond valence method
摘要：
我们已经应用键价法的铈氧化物，以确定在不同的网站对称性的晶体的Ce离子的氧化态。所研究的晶体包括二氧化铈和两个倍半氧化物以及一些选定的中间相，这些中间相在晶体学上具有良好的特征。我们的研究结果表明，二氧化铈具有混合价态基态，Ce位上的f电子布居数为0.27，而A-和C-倍半氧化物都具有几乎纯的f^1构型。大多数中间氧化物中的Ce位具有非整数价。此外，这些化合价中的许多与从化合物的化学计量价的天真考虑预测的值不同。
英文摘要：
We have applied the bond valence method to cerium oxides to determine the oxidation states of the Ce ion at the various site symmetries of the crystals. The crystals studied include cerium dioxide and the two sesquioxides along with some selected intermediate phases which are crystallographically well characterized. Our results indicate that cerium dioxide has a mixed-valence ground state with an f-electron population on the Ce site of 0.27 while both the A- and C-sesquioxides have a nearly pure f^1 configuration. The Ce sites in most of the intermediate oxides have non-integral valences. Furthermore, many of these valences are different from the values predicted from a naive consideration of the stoichiometric valence of the compound.
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