New iodate fluoride Rb2Ce(IO3)5F with nonlinear optical properties

Авторы: Grigoreva Oksana, Shatalova Tatiana, Kuznetsov Alexey N., Berdonosov Peter S., Stefanovich Sergey, Konstantin Lyssenko, Valery Dolgikh
Журнал: Dalton Transactions
Год издания: 2024
Издательство: Royal Society of Chemistry
Местоположение издательства: United Kingdom
DOI: 10.1039/D4DT00431K
Аннотация: New noncentrosymmetric cerium (IV) iodate fluoride Rb2Ce(IO3)5F was prepared employing hydrothermal technique. The compound crystallizes in Cmc21 space group (#36) with cell parameters a = 11.1518(6) Å, b = 8.1187(4) Å and c = 17.1581(10) Å. The crystal structure of Rb2Ce(IO3)5F consists of layers composed by 8-vertex CeO7F and 7-vertex Rb(1)O7 and Rb(2)O6F polyhedra interconnected by I(2)O3 groups. These layers are stitched by trigonal pyramidal I(1)O3 and I(3)O3 groups into 3D framework. Synthesized iodate fluoride is thermally stable on air up to 430°C. According to the DFT calculations, Rb2Ce(IO3)5F is a direct-gap semiconductor with band gap of ca. 2.33 eV. This value is in good agreement with estimated optical gap value 2.35eV. The important feature of the Rb2Ce(IO3)5F is the ability to generate a second optical harmonic signal comparable to that of KH2PO4
Добавил в систему: Бердоносов Петр Сергеевич

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