A new non-centrosymmetric Gd-based borate crystal Rb7SrGd2(B5O10)3: growth, structure, and nonlinear optical and
Wang Liu1, Xiaomeng Liu1, Jun Shen2
1Key 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. gczhang@mail.ipc.ac.cn and Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
Abstract:
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.
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