New layered nonlinear optical iodate Cs3Ta(IO3)8: topology-symmetry analysis and structure prediction

Elena L. Belokoneva; Olga V. Reutova; Olga V. Dimitrova; Anatoly S. Volkov; Sergey Yu. Stefanovich; Victor V. Maltsev; Marina F. Vigasina

doi:10.1039/D3CE00461A

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New layered nonlinear optical iodate Cs₃Ta(IO₃)₈: topology-symmetry analysis and structure prediction†

Elena L. Belokoneva,

*^a Olga V. Reutova,^a Olga V. Dimitrova,

^a Anatoly S. Volkov,

^b Sergey Yu. Stefanovich,^c Victor V. Maltsev^a and Marina F. Vigasina^a

Author affiliations

* Corresponding authors

^a Department of Crystallography and Crystal Chemistry, Geological Faculty, Lomonosov Moscow State University, Moscow, Russia
E-mail: elbel@geol.msu.ru
Tel: +7 495 939 4926

^b Skolkovo Institute of Science and Technology, Moscow, Russia

^c Laboratory of Functional Materials, Chemical Faculty, Lomonosov Moscow State University, Moscow, Russia

Abstract

New polar iodate Cs₃Ta(IO₃)₈, space group P31c, has been obtained under mild hydrothermal conditions and its structural determination was carried out with a single crystal. Two types of layers were selected and characterized using topology and symmetry analysis. The structure of the new iodate has relation with KSc(IO₃)₃Cl determined earlier. The polar space group corresponds to the presence of the distinct effect of optical second harmonic generation, but the SHG intensity is limited due to lack of phase matching for neodymium laser radiation and its second harmonic. The low optical nonlinearity is consistent with the structural feature of the crystal, and the polarity is determined mainly by the positions of Cs cations with a slight deviation from the centrosymmetry of the entire structure as a whole. Two structural variants of Cs₃Ta(IO₃)₈ are predicted based on a OD topology-symmetry approach.

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Article information

DOI: https://doi.org/10.1039/D3CE00461A
Article type: Paper
Submitted: 04 May 2023
Accepted: 07 Jun 2023
First published: 06 Jul 2023

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CrystEngComm, 2023,25, 4364-4369

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New layered nonlinear optical iodate Cs₃Ta(IO₃)₈: topology-symmetry analysis and structure prediction

E. L. Belokoneva, O. V. Reutova, O. V. Dimitrova, A. S. Volkov, S. Yu. Stefanovich, V. V. Maltsev and M. F. Vigasina, CrystEngComm, 2023, 25, 4364 DOI: 10.1039/D3CE00461A

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