Mixed valency in cerium oxide crystallographic phases: Valence of different cerium sites by the bond valence method
Mixed valency in cerium oxide crystallographic phases: Valence of different cerium sites by the bond valence method
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DOI：
10.1103/physrevb.79.134108
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发表时间：
2008-11
影响因子：
3.7
通讯作者：
E. Shoko;M. Smith;R. McKenzie
中科院分区：
文献类型：
--
作者：
E. Shoko;M. Smith;R. McKenzie
我们已经应用键价法铈氧化物，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沿着与一些选定的中间相，这是晶体学的特点。我们的研究结果表明，二氧化铈有一个混合价的基态与f-电子人口的Ce网站上的0.27，而A-和C-倍半氧化物有一个几乎纯的f1配置。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。
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 f1 configuration. The Ce sites in most of the intermediate oxides have nonintegral valences. Furthermore, many of these valences are different from the values predicted from a naive consideration of the stoichiometric valence of the compound.