Comment on “Uncommon structural and bonding properties in Ag16B4O10” by A. Kovalevskiy, C. Yin, J. Nuss, U. Wedig, and M. Jansen, Chem. Sci., 2020, 11, 962,Chemical Science

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Comment on “Uncommon structural and bonding properties in Ag16B4O10” by A. Kovalevskiy, C. Yin, J. Nuss, U. Wedig, and M. Jansen, Chem. Sci., 2020, 11, 962
Chemical Science ( IF 7.6 ) Pub Date : 2021-10-05 , DOI: 10.1039/d1sc02152d
A Lobato ₁ , Miguel A Salvadó ₁ , J Manuel Recio ₁

Affiliation

A thorough systematic study of the Electron Localization Function (ELF) in fcc silver metal, the deficient vacant-type Ag₁₆□₄ structure, and the Ag₁₆B₄O₁₀ title compound of the Chem. Sci., 2020, 11, 962 edge article leads to a further understanding of the sub-valent characteristics of silver in the silver borate compound. By visualizing the process in three consecutive steps, (fcc)_eq-Ag → (fcc)_ex-Ag → Ag₁₆□₄ → Ag₁₆B₄O₁₀, the electron reduction of Ag atoms can be traced to be due to (i) the expansion (ex) of the host metallic array from its equilibrium (eq) geometry and (ii) the vacancy creation and subsequent insertion of guest borate clusters. Our ELF analysis also allows us to identify to what extent metallic features remain in the title compound, providing an alternative explanation of why Ag₁₆B₄O₁₀ is not a conductor whereas pure silver is.

中文翻译：

A. Kovalevskiy、C. Yin、J. Nuss、U. Wedig 和 M. Jansen，Chem. 科学, 2020, 11, 962

对 fcc 银金属中的电子定位函数 (ELF)、缺陷空位 Ag ₁₆ □ ₄结构和化学的 Ag ₁₆ B ₄ O ₁₀标题化合物进行了彻底的系统研究。科学。, 2020, 11 , 962 边缘文章导致对硼酸银化合物中银的亚价特性的进一步理解。通过三个连续步骤的可视化过程， (fcc) _eq -Ag → (fcc) _ex -Ag → Ag ₁₆ □ ₄ → Ag ₁₆ B ₄ O ₁₀，Ag 原子的电子还原可以追溯到 (i) 主体金属阵列从其平衡 (eq) 几何形状的膨胀 (ex) 和 (ii) 空位的产生和随后客体硼酸盐簇的插入。我们的 ELF 分析还使我们能够确定标题化合物中金属特征保留的程度，从而为为什么 Ag ₁₆ B ₄ O ₁₀不是导体而纯银是导体提供了另一种解释。

更新日期：2021-10-06

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