Agbi(So4)(Io3)(2): Aliovalent Substitution Induces Structure Dimensional Upgrade And Second Harmonic Generation Enhancement

A new 3D noncentrosymmetric mixed-metal sulfate iodate, AgBi(SO4)(IO3)(2), has been designed based on a 2D iodate of AgBi(IO3)(4)via the aliovalent substitution of [IO3](-) groups by [SO4](2-) groups. Enhancement of the second harmonic generation response (3.0 x KDP to 3.9 x KDP) has been achieved while retaining a favorable NLO framework. This is a novel strategy to upgrade structural dimensions.