Glass Physics and Sensors Laboratory, Department of Physics, Guru Nanak Dev University, Amritsar, India.
Hard X-ray Applications Laboratory, SUS, Raja Ramanna Centre for Advanced Technology, Indore, India.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2023 Feb 1;79(Pt 1):55-63. doi: 10.1107/S2052520622011581. Epub 2023 Jan 17.
Vanadium-tellurite glasses, tetragonal TeO and orthorhombic VO crystalline samples were characterized for their atomic structure properties by synchrotron X-ray diffraction, pair distribution function analysis, reverse Monte Carlo simulations (RMC) and Rietveld analysis. The pair correlation function, G(r), of VO shows the first peak at 1.61 Å. G(r) of TeO shows three peaks at 1.57, 2.13 and 2.88 Å due to Te-O linkages of three different lengths, whereas the Te-Te atomic pair correlation shows a peak at 3.85 Å. The average coordination number of V with O in crystalline VO is 4.39 while that of Te with O in crystalline TeO is 3.71. G(r) of the vanadium tellurite glass shows the first peak at 1.90 Å due to overlapping Te-O and V-O atomic pair correlations. The RMC analysis on diffraction data of glasses found that the V-O coordination number is in the range 5.27-5.59 and the Te-O coordination number is 5.39-5.67. However, it is found that these coordination numbers cannot be clearly defined due to short-range disorder.
采用同步辐射 X 射线衍射、配分函数分析、反向蒙特卡罗模拟（RMC）和 Rietveld 分析对钒碲酸盐玻璃以及四方相 TeO 和正交相 VO 晶体样品的原子结构特性进行了表征。VO 的配分函数 G(r)在 1.61 Å 处出现第一个峰。TeO 的 G(r)由于三种不同长度的 Te-O 键合，在 1.57、2.13 和 2.88 Å 处出现三个峰，而 Te-Te 原子对关联在 3.85 Å 处出现一个峰。晶体 VO 中 V 与 O 的平均配位数为 4.39，而晶体 TeO 中 Te 与 O 的平均配位数为 3.71。钒碲酸盐玻璃的 G(r)在 1.90 Å 处出现第一个峰，这是由于 Te-O 和 V-O 原子对关联的重叠。对玻璃衍射数据的 RMC 分析发现，V-O 的配位数在 5.27-5.59 范围内，Te-O 的配位数在 5.39-5.67 范围内。然而，由于短程无序，发现这些配位数无法明确界定。
