In-situ Raman spectroscopy and quantum mechanical calculations were used to study the forms of oxygen-containing complexes in molten NaF-AlF₃ systems. The molar ratios of NaF to AlF₃ were varied at 1.22, 1.9, and 2.7 at temperatures of 1023 K, 1223 K, and 1283 K, respectively. Upon adding alumina to molten NaF-AlF₃ systems, oxygen-containing complexes, Al₂OF₄, Al₃O₂F₈³⁻, Al₂OF₈⁴⁻, and Al₂O₂F₄²⁻, were formed. The structures of Al₂OF₄ and Na₄Al₂OF₈ belong to the D2d and C2v point groups, respectively, while Na₃Al₃O₂F₈ and Na₂Al₂O₂F₄ structures belong to the C1 point group. The main bands in the experimental Raman spectra of Al₂OF₄, Al₃O₂F₈³⁻, Al₂OF₈⁴⁻, and Al₂O₂F₄²⁻ were located at 460 cm⁻¹, 530 cm⁻¹, 505 cm⁻¹, and 400 cm⁻¹, respectively. The types and contents of the oxygen-containing complex ions in the system were related to the NaF-to-AlF₃ molar ratio and the concentration of alumina. In the molten NaF-AlF₃-Al₂O₃ system, with a NaF-to-AlF₃ molar ratio of 1.22, only Al₂OF₄ formed. When the molar ratio was increased to 1.9, the oxygen-containing entities generated were Al₂OF₄ and Al₃O₂F₈³⁻. The content of the two oxygen-containing entities was low when the alumina content was below 6 wt%. As the concentration of alumina was 6 wt% or more, Al₃O₂F₈³⁻ gradually became the main oxygen-containing entity. For the system with a NaF-to-AlF₃ molar ratio of 2.7, when the alumina concentration was less than 6 wt%, the main oxygen-containing entities were Al₂OF₄, Al₃O₂F₈³⁻, and Al₂OF₈⁴⁻, but with low concentrations. The concentrations of Al₃O₂F₈³⁻ and Al₂OF₈⁴⁻ ions increased considerably as the alumina content approached 6 wt%. Al₂O₂F₄²⁻ was formed when the alumina concentration reached 10 wt%. The reaction equations occurring after adding alumina to molten NaF-AlF₃ systems were also determined herein.

原位拉曼光谱和量子力学计算被用来研究熔融的NaF-AlF ₃系统中含氧配合物的形式。NaF与AlF ₃的摩尔比分别在1023 K，1223 K和1283 K的温度下变化为1.22、1.9和2.7。在将氧化铝添加到熔融的NaF-AlF ₃体系中时，形成了含氧络合物Al ₂ OF ₄，Al ₃ O ₂ F ₈ ^3-，Al ₂ OF ₈ ^4-和Al ₂ O ₂ F ₄ ^2-。Al ₂ OF的结构₄和Na ₄ Al ₂ OF _8分别属于D2d和C2v点组，而Na ₃ Al ₃ O ₂ F ₈和Na ₂ Al ₂ O ₂ F ₄结构属于C1点组。Al ₂ OF ₄，Al ₃ O ₂ F ₈ ³⁻，Al ₂ OF ₈ ⁴⁻和Al ₂ O ₂ F ₄ ^2-的实验拉曼光谱中的主要谱带分别位于460厘米^-1，530厘米^-1，505厘米^-1，和400厘米^-1，分别。系统中含氧络合物离子的类型和含量与NaF / AlF ₃摩尔比和氧化铝浓度有关。在熔融的NaF-AlF ₃ -Al ₂ O ₃系统中，NaF与AlF _3的摩尔比为1.22，仅形成Al ₂ OF ₄。当摩尔比增加到1.9时，产生的含氧实体为Al ₂ OF ₄和Al ₃ O ₂ F _8。³⁻。当氧化铝含量低于6wt％时，两个含氧实体的含量低。当氧化铝的浓度为6wt％以上时，Al ₃ O ₂ F ₈ ^3-逐渐成为主要的含氧实体。对于NaF / AlF ₃摩尔比为2.7的系统，当氧化铝浓度小于6 wt％时，主要的含氧实体为Al ₂ OF ₄，Al ₃ O ₂ F ₈ ^3-和Al ₂ OF ₈ ⁴⁻，但浓度较低。Al ₃ O ₂ F的浓度随着氧化铝含量接近6 wt％，₈ ^3-和Al ₂ OF ₈ ^4-离子显着增加。当氧化铝浓度达到10重量％时，形成Al ₂ O ₂ F ₄ ^2-。在此还确定了在将氧化铝添加到熔融的NaF-AlF ₃体系中之后发生的反应方程式。