The short-range and medium-range structures of TeO₂ glass and melt are elucidated by Reverse Monte Carlo (RMC) simulations of High-Energy X-ray Diffraction data sets published in an earlier study by Alderman et al. (J. Phys. Chem. Lett. 11(1) (2020)427–431). The RMC analysis reveals that there exists a wide range of Te-O bond lengths in both TeO₂ glass and melt short-range structures. The Te-O pair distribution function (PDF) of the melt has peaks centered at 1.87, 2.06, 2.35, 2.65, and 3.00 (±0.01) Å, whereas the corresponding peaks in the glass are at 1.91, 2.07, 2.28, 2.54, 2.77, and 3.00 (±0.01) Å. The Te-O partial PDF of the melt shows a peak at 2.35 Å, which is not present in the glass structure; therefore, the same co-ordination sphere radius of 2.36 Å cannot be used for calculating the Te-O co-ordination numbers in the TeO₂ melt and glass, as done in the earlier study by Alderman et al. Using a more appropriate radius of 2.41 Å for glass and 2.22 Å for the melt, the corresponding Te-O co-ordination numbers are found to be 3.99 and 3.33, respectively. The RMC analysis successfully determined the O-O pair distributions, which show the first peaks at 2.31–2.33 (±0.01) Å. Finally, Te-Te pair distributions show peaks at slightly longer distances in the melt compared to those in glass, and the melt is found to have greater medium-range disorder.

中文翻译：

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通过高能 X 射线衍射数据集的逆蒙特卡罗模拟研究 TeO2 玻璃和熔体的结构

Alderman 等人在早期研究中发表的高能 X 射线衍射数据集的逆蒙特卡罗 (RMC) 模拟阐明了TeO ₂玻璃和熔体的短程和中程结构。 ( J. Phys. Chem. Lett. 11 (1) (2020)427–431)。 RMC分析表明，TeO ₂玻璃和熔体短程结构中都存在较大范围的Te-O键长。熔体的 Te-O 对分布函数 (PDF) 的峰值集中在 1.87、2.06、2.35、2.65 和 3.00 (±0.01) Å，而玻璃中相应的峰值位于 1.91、2.07、2.28、2.54、 2.77 和 3.00 (±0.01) 埃。熔体的 Te-O 偏 PDF 在 2.35 Å 处显示出峰值，该峰值不存在于玻璃结构中；因此，与 Alderman 等人早期研究中所做的那样， 2.36 Å 的相同配位球半径不能用于计算 TeO ₂熔体和玻璃中的 Te-O 配位数。使用更合适的玻璃半径 2.41 Å 和熔体半径 2.22 Å，发现相应的 Te-O 配位数分别为 3.99 和 3.33。 RMC 分析成功确定了 OO 对分布，显示第一个峰位于 2.31–2.33 (±0.01) Å。最后，与玻璃中​​的Te-Te对分布相比，熔体中的峰距离稍长，并且发现熔体具有更大的中程无序性。