A new non-centrosymmetric Gd-based borate crystal Rb7SrGd2(B5O10)(3): growth, structure, and nonlinear optical and magnetic properties
A new non-centrosymmetric Gd-based borate crystal Rb7SrGd2(B5O10)(3): growth, structure, and nonlinear optical and magnetic properties
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一种新型非中心对称Gd基硼酸盐晶体Rb7SrGd2(B5O10)(3)：生长、结构以及非线性光学和磁学性质
DOI：
10.1039/d0dt01793k
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发表时间：
2020
影响因子：
4
通讯作者：
Zhang Guochun
中科院分区：
文献类型：
--
作者：
Liu Wang;Liu Xiaomeng;Shen Jun;Li Yunfei;Song Huimin;Feng Jingcheng;Lin Zheshuai;Zhang Guochun
采用自发成核技术，从Rb 2 O-B2 O3-SrO自熔体系中成功生长了一种新的非中心对称硼酸盐晶体Rb 7SrGd 2（B5 O 10）3。晶体属三方晶系，空间群R32，晶格参数a = B = 13.4975（5），c = 15.3223（8），α = β = 90°，γ = 120°，Z = 3。它的三维框架由孤立的GdO 6和SrO 6八面体，RbOn（n = 6和8）多面体和[B5 O 10]5−簇组成。Rb 7SrGd 2（B5 O 10）3具有多功能性质，既具有中等的二次谐波响应（0.5 × KDP），又具有顺磁特性（μeff = 8.18μB）。采用热稳定性、傅里叶变换红外光谱和紫外-可见-近红外漫反射光谱对标题化合物进行了表征。通过第一性原理计算研究了其电子能带结构和态密度。
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.