Crystal structures and theoretical studies of polyphosphate LiZnP3O9 for nonlinear optical applications
Crystal structures and theoretical studies of polyphosphate LiZnP3O9 for nonlinear optical applications
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DOI：
10.1016/j.jssc.2018.03.032
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发表时间：
2018-06
影响因子：
3.3
通讯作者：
Zhiqing Xie;Xin Su;H. Ding;Hongyi Li
中科院分区：
文献类型：
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作者：
Zhiqing Xie;Xin Su;H. Ding;Hongyi Li
Nonlinear optical materials have attracted worldwide attention owing to their wide range of applications, specially in the laser field. Phosphates with noncentrosymmetric structures are potential candidates for novel ultraviolet (UV)-NLO materials, because they usually display short UV cut-off edges. In this work, a polyphosphate, the LiZnP3O9polyphosphate crystals were grown through spontaneous crystallization from high-temperature melts. It crystallizes in the orthorhombic space groupP212121with unit cell parametersa= 8.330(3) Å,b= 8.520(3) Å,c= 8.635(3) Å, andZ= 4. In the structure, all the P atoms are coordinated by four oxygen atoms forming the [PO4] tetrahedra and further connected to generate azig-zag[PO3]∞anionic framework. Thermal analysis, IR spectroscopy, UV–vis–NIR diffuse reflectance spectrum and powder second harmonic generation measurements are performed. In addition, the first-principles calculation was employed for better understanding the structure–property relationships of LiZnP3O9.
