A new non-centrosymmetric Gd-based borate crystal Rb7SrGd2(B5O10)3: growth, structure, and nonlinear optical and magnetic properties. Issue 27 (25th June 2020) - Liu, Wang
Abstract : A new Gd-based multifunctional material, Rb7 SrGd2 (B5 O10 )3, demonstrating moderate nonlinear optical response and paramagnetic properties was obtained for the first time. Abstract : A new non-centrosymmetric borate crystal, Rb7 SrGd2 (B5 O10 )3, was successfully grown via the spontaneous nucleation technique from the Rb2 O–B2 O3 –SrO self-flux system. It crystallizes in the trigonal system space group R 32 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, RbO n ( n = 6 and 8) polyhedra, and [B5 O10 ] 5− clusters. Rb7 SrGd2 (B5 O10 )3 exhibits multifunctional properties, and has both moderate second harmonic generation (SHG) responses (0.5 × KDP) and paramagnetic characteristics with μ eff = 8.18 μ B . 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.