KNa₂ZrF₇: A Mixed-Metal Fluoride Exhibits Phase-Matchable Second-Harmonic-Generation Effect and High Laser-Induced...

Halides are one type of important IR nonlinear-optical material candidate. Here, a mixed alkali metal and d⁰ transition-metal fluoride, namely, KNa₂ZrF₇, was obtained by a facile hydrothermal method. It crystallizes in an orthorhombic system with the polar space group Pmn2₁, and its pseudo-1D structure features isolated (ZrF₇)^3- moncocapped trigonal prisms, which are ionically linked together by countercations K⁺ and Na⁺, representing a new type of fluoride. The powder sample of KNa₂ZrF₇ exhibits a moderate second-harmonic-generation response and a high laser-induced damage threshold. Besides, it can realize phase matchability and possesses a wide-IR transparent window. Thermal stability analysis suggests that KNa₂ZrF₇ is a congruent compound. Structural comparisons with related fluorides and theoretical calculations are also presented in this work.