Preprint Article Version 1 This version is not peer-reviewed

Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

Version 1 : Received: 5 August 2019 / Approved: 7 August 2019 / Online: 7 August 2019 (03:42:19 CEST)

A peer-reviewed article of this Preprint also exists.

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. 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.

Journal reference: Crystals 2019, 9, 464
DOI: 10.3390/cryst9090464

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.

Subject Areas

iodate; crystal structure; x-ray diffraction; density functional theory; infrared absorption

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