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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data
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Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data

机译：利用X射线衍射数据对天然硼硅酸盐硬硅酸盐进行多极细化和电子密度分析

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摘要

The electron density distribution in the layer silicate datolite, Ca[BOH(SiO4)], was analyzed using high-precision single-crystal X-ray diffraction data (Mo K alpha, T = 293 K). The Hansen-Coppens multipole model and Bader's topological analysis of the electron density provides a basis for the quantitative characterization of the bonded interaction of datolite. The results are presented both in the form of maps of the electron density distribution and its Laplacian, and in a compact way in terms of the critical points of the electron density. The relative electronegativities are also discussed. It was shown that closed-shell type interactions exist between Ca and O atoms, whereas Si-O and B-O bonds exhibit an intermediate nature with a strong covalent component. An analysis of the topology of the electrostatic potential demonstrates the relevance of considering this physical property to obtain a complete picture of structure-forming factors.
机译：使用高精度单晶X射线衍射数据（Mo K alpha，T = 293 K）分析了层状硅酸盐钙钛矿Ca [BOH（SiO4）]中的电子密度分布。 Hansen-Coppens多极模型和电子密度的Bader拓扑分析为胶结石键合相互作用的定量表征提供了基础。结果既以电子密度分布图及其拉普拉斯算式的形式表示，又以紧凑的方式根据电子密度的临界点表示。还讨论了相对电负性。结果表明，Ca和O原子之间存在闭壳型相互作用，而Si-O和B-O键则表现出具有强共价成分的中间性质。对静电势的拓扑结构的分析表明，考虑此物理属性以获得结构形成因子​​的完整图片的相关性。

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