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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Mean bond-length variations in crystals for ions bonded to oxygen
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Mean bond-length variations in crystals for ions bonded to oxygen

机译：用于与氧键合的离子晶体的平均键合长度

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摘要

Variations in mean bond length are examined in oxide and oxysalt crystals for 55 cation configurations bonded to O~(2-). Stepwise multiple regression analysis shows that mean bond length is correlated to bond-length distortion in 42 ion configurations at the 95% confidence level, with a mean coefficient of determination () of 0.35. Previously published correlations between mean bond length and mean coordination number of the bonded anions are found not to be of general applicability to inorganic oxide and oxysalt structures. For two of 11 ions tested for the 95% confidence level, mean bond lengths predicted using a fixed radius for O~(2-) are significantly more accurate as those predicted using an O~(2-) radius dependent on coordination number, and are statistically identical otherwise. As a result, the currently accepted ionic radii for O~(2-) in different coordinations are not justified by experimental data. Previously reported correlation between mean bond length and the mean electronegativity of the cations bonded to the oxygen atoms of the coordination polyhedron is shown to be statistically insignificant; similar results are obtained with regard to ionization energy. It is shown that a priori bond lengths calculated for many ion configurations in a single structure-type leads to a high correlation between a priori and observed mean bond lengths, but a priori bond lengths calculated for a single ion configuration in many different structure-types leads to negligible correlation between a priori and observed mean bond lengths. This indicates that structure type has a major effect on mean bond length, the magnitude of which goes beyond that of the other variables analyzed here.
机译：在氧化物和氧化氢晶体中检查平均键长度的变化，用于键合至O〜（2-）。逐步多元回归分析表明，平均键长度与95％置信水平的42个离子配置中的键合长度畸变相关，其平均测定系数（）为0.35。先前出现了平均键合长度和键合阴离子的平均配位数之间的相关性不具有一般适用于无机氧化物和氧化醇结构。对于对95％置信水平测试的11个离子中的两个，使用固定半径预测的平均键长度对于O〜（2-）的预测是更准确的，因为使用依赖于协调数量的O〜（2-）半径的那些否则统计上相同。结果，当前协调中的O〜（2-）的当前接受的离子半径不受实验数据的合理性。先前报道了平均键长度与粘合到协调多面体的氧原子的阳离子的平均电负性之间的相关性在统计学上是微不足道的;在电离能中获得了类似的结果。结果表明，以单个结构型以单个结构型许多离子配置计算的先验键合长度导致先验和观察到的平均键合长度之间的高相关，但是在许多不同的结构类型中计算用于单离子配置的先验键合长度在先验和观察到的平均键长之间导致相关不计的相关性。这表明结构类型对平均键长度具有重要影响，其大小超出了这里分析的其他变量的大小。

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