Prediction of anion distributions using Pauling's second rule
Prediction of anion distributions using Pauling's second rule
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DOI：
10.1021/ic061640r
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发表时间：
2006-11-27
影响因子：
4.6
通讯作者：
Fuertes, Amparo
中科院分区：
文献类型：
--
作者：
Fuertes, Amparo
Pauling第二晶体规则被证明是能够在一个通用的和简单的方式预测的混合氧阴离子系统，如氮氧化物和卤氧化物具有不同的组成和结构类型的阴离子的分布。结果显示在一个图中，该图将从晶体学位置中观察到的占位符中获得的阴离子的电荷与这些位点的计算出的键强度总和相关联。
Pauling's second crystal rule is shown to be able to predict in a general and simple way the distribution of anions in mixed oxyanion systems such as oxynitrides and oxyhalides with diverse compositions and structure types. Results are presented in a plot correlating the charge of the anions obtained from the observed occupancies in crystallographic positions with the calculated bond strength sums for these sites.