Hebboul, Z.; Galez, C.; Benbertal, D.; Beauquis, S.; Mugnier, Y.; Benmakhlouf, A.; Bouchenafa, M.; Errandonea, D. Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3. Crystals2019, 9, 464.
Hebboul, Z.; Galez, C.; Benbertal, D.; Beauquis, S.; Mugnier, Y.; Benmakhlouf, A.; Bouchenafa, M.; Errandonea, D. Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3. Crystals 2019, 9, 464.
Abstract
Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by scanning electron microscopy and energy dispersive X-ray measurements. The synthesized powders exhibit a needle-like morphology after annealing at 400°C. A crystal structure for the synthesized compound has been 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 P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and beta = 120.93(4)º. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected and the vibrations associated to the different modes discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second harmonic generation suggest a promising infrared non-linear optical material.
Keywords
iodate; crystal structure; x-ray diffraction; density functional theory; infrared absorption
Subject
MATERIALS SCIENCE, General Materials Science
Copyright:
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