Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2020-09-03 , DOI: 10.1016/j.saa.2020.118906 Xin Hu 1 , Lei Liu 2 , Shuangmeng Zhai 3
Three Mg3(PO4)2 polymorphs (Mg3(PO4)2-I, II, III) were synthesized at high-pressure and high-temperature conditions. The structures and vibrational properties of Mg3(PO4)2 polymorphs were studied by X-ray diffraction (XRD), Raman spectroscopy, and density functional theory (DFT) calculations. The obvious different PO stretching vibrational modes were experimentally observed for Mg3(PO4)2-I, II, III. The calculated vibrational frequencies were in good agreement with measurements. All the observed vibrational modes for Mg3(PO4)2-I, II, III were well assigned based on the calculations, which provided a support for investigating and comparing vibrational properties of three Mg3(PO4)2 polymorphs.
中文翻译:
Mg3(PO4)2多晶型物的结构-拉曼光谱关系:全面的实验和DFT研究。
在高压和高温条件下合成了三个Mg 3(PO 4)2多晶型物(Mg 3(PO 4)2 -I,II,III)。通过X射线衍射(XRD),拉曼光谱和密度泛函理论(DFT)计算研究了Mg 3(PO 4)2多晶型物的结构和振动性能。实验观察到Mg 3(PO 4)2有明显的不同的P O拉伸振动模式。-I,II,III。计算出的振动频率与测量值非常吻合。根据计算结果,对观察到的Mg 3(PO 4)2 -I,II,III的所有振动模式进行了很好的分配,这为研究和比较三种Mg 3(PO 4)2多晶型的振动性质提供了支持。