Hu Xin, Liu Lei, Zhai Shuangmeng
Key Laboratory of High-temperature and High-pressure Study of the Earth's Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, Guizhou, China; University of Chinese Academy of Sciences, Beijing 100049, China.
United Laboratory of High-Pressure Physics and Earthquake Science, Institute of Earthquake Forecasting, China Earthquake Administration, Beijing 100036, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Jan 15;245:118906. doi: 10.1016/j.saa.2020.118906. Epub 2020 Sep 3.
Three Mg(PO) polymorphs (Mg(PO)-I, II, III) were synthesized at high-pressure and high-temperature conditions. The structures and vibrational properties of Mg(PO) 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 Mg(PO)-I, II, III. The calculated vibrational frequencies were in good agreement with measurements. All the observed vibrational modes for Mg(PO)-I, II, III were well assigned based on the calculations, which provided a support for investigating and comparing vibrational properties of three Mg(PO) polymorphs.
在高压和高温条件下合成了三种Mg(PO)多晶型物（Mg(PO)-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(PO)多晶型物的结构和振动特性。实验观察到Mg(PO)-I、II、III的PO伸缩振动模式明显不同。计算得到的振动频率与测量结果吻合良好。基于这些计算，对Mg(PO)-I、II、III观察到的所有振动模式都进行了很好的归属，这为研究和比较三种Mg(PO)多晶型物的振动特性提供了支持。
