Liu Wang, Liu Xiaomeng, Shen Jun, Li Yunfei, Song Huimin, Feng Jingcheng, Lin Zheshuai, Zhang Guochun
Key Laboratory of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Key Laboratory of Cryogenics, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Dalton Trans. 2020 Jul 17;49(27):9355-9361. doi: 10.1039/d0dt01793k.
A new non-centrosymmetric borate crystal, Rb7SrGd2(B5O10)3, was successfully grown via the spontaneous nucleation technique from the Rb2O-B2O3-SrO self-flux system. It crystallizes in the trigonal system space group R32 with lattice parameters a = b = 13.4975(5) Å, c = 15.3223(8) Å, α = β = 90°, γ = 120°, and Z = 3. Its three-dimensional framework is composed of isolated GdO6 and SrO6 octahedra, RbOn (n = 6 and 8) polyhedra, and [B5O10]5- clusters. Rb7SrGd2(B5O10)3 exhibits multifunctional properties, and has both moderate second harmonic generation (SHG) responses (0.5 × KDP) and paramagnetic characteristics with μeff = 8.18μB. Thermal stability, Fourier transform infrared spectroscopy, and UV-Vis-NIR diffuse reflectance spectroscopy were performed to characterize the title compound. Its electronic band structures and density of states were also investigated via first-principles calculations.
通过自发成核技术，在Rb2O-B2O3-SrO自熔剂体系中成功生长出一种新型非中心对称硼酸盐晶体Rb7SrGd2(B5O10)3。它属于三方晶系，空间群为R32，晶格参数a = b = 13.4975(5) Å，c = 15.3223(8) Å，α = β = 90°，γ = 120°，Z = 3。其三维骨架由孤立的GdO6和SrO6八面体、RbOn（n = 6和8）多面体以及[B5O10]5-簇组成。Rb7SrGd2(B5O10)3具有多功能特性，兼具中等的二次谐波产生（SHG）响应（0.5×KDP）和顺磁特性，有效磁矩μeff = 8.18μB。通过热稳定性、傅里叶变换红外光谱和紫外-可见-近红外漫反射光谱对该标题化合物进行了表征。还通过第一性原理计算研究了其电子能带结构和态密度。
