A Facile Route to Nonlinear Optical Materials: Three-Site Aliovalent Substitution Involving One Cation and Two Anions

Two mixed-metal gallium iodate fluorides, namely, - and -Ba-2[GaF4(IO3)(2)](IO3) (1 and 2), have been designed by the aliovalent substitutions of - and -Ba-2[VO2F2(IO3)(2)](IO3) (3 and 4) involving one cationic and two anionic sites. Both 1 and 2 display large second-harmonic generation responses (approximate to 6xKH(2)PO(4) (KDP)), large energy band gaps (4.61 and 4.35eV), wide transmittance ranges (approximate to 0.27-12.5m), and high relevant laser-induced damage thresholds (29.7x and 28.3xAgGaS(2), respectively), which indicates that 1 and 2 are potential second-order nonlinear optical materials in the ultraviolet to mid-infrared. Our studies propose that three-site aliovalent substitution is a facile route for the discovery of good NLO materials.