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NaMoO3(IO3)(H2O): water molecule introduction induces strong second harmonic generation response, widened band gap and large anisotropy

Yi Shui,Zhengli Liang,Zhenhua Li,Jiahao Wan,Lehui Liu,Xingxing Jiang,Zheshuai Lin,Hongming Liu

Exploring feasible tactics to induce the formation of non-centrosymmetric (NCS) structures, especially from centrosymmetric (CS) structures, is essential for the development of nonlinear optical crystals with more potential. An NCS alkali metal-containing molybdenum iodate hydrate, namely, NaMoO3(IO3)(H2O), was designed based on the CS matrix NaMoO3(IO3) via introducing a water molecule into the structure. The introduction of one crystalline water molecule results in the rearrangement of Λ-shaped cis-[MoO4(IO3)2] units, and the proper array of the cis-[MoO4(IO3)2] units in NaMoO3(IO3)(H2O) results in its strong SHG response of 4.6 × KH2PO4. In addition, NaMoO3(IO3)(H2O) exhibits a wider optical bandgap of 3.44 eV and a larger birefringence of 0.231 than its matrix. Furthermore, the framework of NaMoO3(IO3)(H2O) is highly similar to that of α-KMoO3(IO3), with water molecules assisting Na+ cations in occupying the position of K+. However, due to the extra hydrogen bond of water molecules, the [MoO3(IO3)]∞ layers in NaMoO3(IO3)(H2O) retain a parallel-stacking arrangement, different from the antiparallel arrangement of layers in α-KMoO3(IO3) with a centric structure. This study confirms the feasibility of applying a water molecule to adjust the orientation of basic building block units to assemble an NCS structure based on CS crystals.