Ce(IO ) F ⋅H O: The First Rare-Earth-Metal Iodate Fluoride with Large Second Harmonic Generation Response.

The first rare earth metal iodate fluoride, Ce(IO ) F ⋅H O, was synthesized by a hydrothermal method. In the structure, CeO F polyhedra connect with isolated IO groups to form 1D infinite [Ce(IO ) F ] chains, which interconnect with each other by weak hydrogen bonds to construct the whole structure. Ce(IO ) F ⋅H O produces a large second harmonic generation response, which is three times that of potassium dihydrogenphosphate. Theoretical calculations with DFT and dipole moments were performed to illustrate the relationships between the structure and the properties. The results show that Ce(IO ) F ⋅H O is a new iodate fluoride with novel structure and potential applications in nonlinear optics.