We report here the analysis of vibrational properties of the sanbornite (low-BaSi₂O₅) and Ba₅Si₈O₂₁ using theoretical and experimental approaches, as well as results of high temperature experiments up to 1100–1150 °C. The crystal parameters derived from Rietveld refinement and calculations show excellent agreement, within 4%, while the absolute mean difference between the theoretical and experimental results for the IR and Raman vibrational frequencies was <6 cm⁻¹. The temperature-dependent Raman study renders that both sanbornite and Ba₅Si₈O₂₁ display specific Ba and Si sites and their BaO and SiO bonds. In the case of the stretching modes assigned to specific Si sites, the frequency dependence on the SiO bond length exhibited very strong correlations. Both phases showed that for a change of 0.01 Å, the vibrational mode shifted 10 ± 2 cm⁻¹. These results are promising for using Raman spectroscopy to track in situ reactions under a wide variety of conditions, especially during crystallization.

我们在这里报告了使用理论和实验方法以及高达1100–1150°C的高温实验的结果，分析了锂辉石（低BaSi ₂ O ₅）和Ba ₅ Si ₈ O ₂₁的振动特性。从Rietveld精炼和计算得出的晶体参数显示出极佳的一致性，在4％以内，而IR和拉曼振动频率的理论和实验结果之间的绝对平均差为<6 cm ^-1。依赖温度的拉曼研究结果表明，锂铁矿和Ba ₅ Si ₈ O _21都显示出特定的Ba和Si位点以及它们的BaO和Si O键。在将拉伸模式分配给特定的Si位置的情况下，频率对Si O键长度的依赖性表现出非常强的相关性。两个阶段都表明，对于0.01Å的变化，振动模式偏移10±2 cm ^-1。这些结果有望用于在各种条件下，特别是在结晶过程中使用拉曼光谱法追踪原位反应。