Ce(IO₃)₂F₂⋅H₂O: The First Rare‐Earth‐Metal Iodate Fluoride with Large Second Harmonic Generation Response

Abstract

The first rare earth metal iodate fluoride, Ce(IO₃)₂F₂⋅H₂O, was synthesized by a hydrothermal method. In the structure, CeO₅F₄ polyhedra connect with isolated IO₃ groups to form 1D infinite [Ce(IO₃)₂F₂] chains, which interconnect with each other by weak hydrogen bonds to construct the whole structure. Ce(IO₃)₂F₂⋅H₂O 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(IO₃)₂F₂⋅H₂O is a new iodate fluoride with novel structure and potential applications in nonlinear optics.