LAUSR

A new mixed alkali hydro-isocyanurate, RbNa(HC3N3O3)·2H2O, with the noncentrosymmetric space group Pna21 (No. 33), has been successfully grown by a hydrothermal method. The structure can be described as 2D wavy [Na(HC3N3O3)O4]∞ layers separated by Rb atoms. The UV-vis diffuse reflection measurement revealed that RbNa(HC3N3O3)·2H2O has a large band gap of 5.10 eV, corresponding to the UV cutoff edge of 241 nm. The polarizing microscope measurement of a micron-sized single crystal shows that RbNa(HC3N3O3)·2H2O has a large birefringence of 0.194. The powder SHG measurement indicated that RbNa(HC3N3O3)·2H2O exhibits a strong SHG effect that is 5.3 times that of KH2PO4 (KDP) and can realize phase-matching in the visible and UV region. Moreover, the differences in the SHG responses between RbNa(HC3N3O3)·2H2O and two isostructural compounds have been investigated, which depend heavily on the structural modulation of the (HC3N3O3)2− group by cations. Meanwhile, the electronic structures and optical properties were well analyzed using DFT methods.