| Summary: | Synthesis and characterization of anhydrous LiZn(IO<sub>3</sub>)<sub>3</sub> powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group <i>P</i>2<sub>1</sub>, number 4, and unit-cell parameters <i>a</i> = 21.874(9) Å, <i>b</i> = 5.171(2) Å, <i>c</i> = 5.433(2) Å, and β = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO<sub>3</sub>)<sub>3</sub>, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material.
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