Exploring a new short-wavelength nonlinear optical fluoride material featuring unprecedented polar -[ZrF] clusters.

Traditional fluorides are rarely reported as candidates for nonlinear optical (NLO) materials featuring a deep-ultraviolet cutoff edge. Theoretical investigations suggest that the ZrF dodecahedron shows large polarizability anisotropy and benefits for large birefringence. Herein, a new fluorine-rich fluoride, KBaZrF, was synthesized by coupling the ZrF group, featuring acentric -[ZrF] clusters with a 6-screw axis.