LAUSR

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.