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测量了BiB3O6晶体从常温到熔融态的拉曼光谱,考察了其温致结构变化和预测了熔体的结构基元。同时,采用量子化学从头计算和密度泛函理论对拉曼光谱进行了计算和结构分析。结果表明,随着温度的升高,对包含阳离子Bi的外部晶格和[BO3]3-硼氧三角形基团结构的温致结构影响有限,却有效地削弱了[BO4]5-硼氧四面体基团结构,其松弛度增加,稳定性变差,并在熔体结构中彻底消失。研究表明BiB3O6熔体主要以硼氧六元环[B6O12]6-的形式存在,阳离子Bi起电荷平衡作用,其氧配位数为3,有别于晶体中的6。
The Raman spectra of BiB3O6 crystal from normal temperature to molten state were measured. The temperature-induced structural changes of the BiB3O6 crystal were investigated and the structural elements of the melt were predicted. At the same time, Raman spectroscopy was calculated and structurally analyzed by ab initio and density functional theory. The results show that the influence of the temperature on the structure of the [BO3] 3 -borax triangle containing the external crystal lattice and the structure of [BO3] 3-boronoxy group is limited, but the [BO4] 5- The bulk group structure, its sag increases, its stability deteriorates and disappears completely in the melt structure. The results show that the BiB3O6 melt mainly exists in the form of 6-membered borane and 6-membered bismuth, and the cation Bi plays the role of charge balance with an oxygen coordinate number of 3, which is different from 6 in the crystal.