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Synthesis, characterization, and theoretical analysis of three new nonlinear optical materials K7MRE2B15O30（M= Ca and Ba, RE= La and Bi）

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Science China Materials 2019年第8期62卷 1151-1161页

作者： Zhiqing Xie Ying Wang Shichao Cheng Guopeng Han Zhihua Yang Shilie Pan CAS Key Laboratory of Functional Materials and Devices for Special Environments Xinjiang Technical Institute of Physics & Chemistry CASXinjiang Key Laboratory of Electronic Information Materials and Devices Urumqi 830011 China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing 100049 China

Three new complex borate compounds K7CaBi2B15O30, K7CaLa2B15 O30 and K7BaBi2B15O30 have been synthesized by the high-temperature solution method.K7CaLa2B15O30and K7CaBi2B15O30crystallize in the chiral trigonal space group R32, while K7BaBi2B15O30 crystallizes in the noncentrosymmetric orthorhombic polar space group Pca21. All of the title compounds have similar three-dimensional crystal structures, which are composed of isolated B5 O10 groups and LaO6 or BiO6 octahedra, and K^+, Ca^2+, and Ba^2+ cations fill into the cavities to keep charge balance. Based on our research, in the system of K7 MIIRE2 B15O30(MII= Ca, Sr,Ba, Zn, Cd, Pb, K/RE0.5;RE = Sc, Y, La, Gd, Lu, Bi),K7BaBi2B15O30 is unique and crystallizes in a different space group, which enriches the structural chemistry of *** structural analyses indicate that the structural variation is due to the difference in size and coordination number of the alkaline-earth metal cations. Besides, UV-Vis-NIR spectroscopy analysis and the second-harmonic generation(SHG) measurement on the powder samples show that K7CaBi2B15O30 exhibits a UV cutoff edge(about 282 nm) and a moderate SHG response(about 0.6 × KDP). In addition,thermal analysis and infrared spectroscopy were also presented. To better understand the structure-property relationships of the title compounds, the first-principles calculations have been performed.

关键词： borate nonlinear optical materials SHG response structure-properties relationship

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A new barium-containing alkali metal silicate fluoride NaBa3Si2O7F with deep-UV optical property

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Science China Materials 2019年第10期62卷 1454-1462页

作者： Zhaohong Miao Yun Yang Zhonglei Wei Zhihua Yang Tushagu Abudouwufu Shilie Pan CAS Key Laboratory of Functional Materials and Devices for Special Environments Xinjiang Technical Inst让ute of Physics&ChemistryCASXinjiang Key Laboratory of Electronic Information Materials and DevicesUrumqi 830011China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China

A new silicate fluoride,NaBa3 Si207 F,has been successfully synthesized by a high-temperature solution *** crystallizes in the orthorhombic space group Cmcm(No.63).NaBa3 Si2 O7 F is the first barium-containing alkali metal silicate fluoride with the[NaO6]polyhedra,the[BaO8 F]polyhedra and isolated[Si2 O7]*** optical characterizations indicate that NaBa3 Si2 O7 F possesses wide transparent window and available luminescence *** confirm the coordination surroundings of anionic groups and its thermostability,infrared spectroscopy and thermal behaviors were also analyzed,which proved the existence of tetrahedronly coordinated silicium atoms and the good stability of NaBa3 Si2 O7 F at high ***-principles calculation was also implemented for better understanding the relationship between the structure of NaBa3 Si207 F and its ***,to further explore the structural novelty of NaBa3 Si2 O7 F,the comparison of the anionic structures was carried out in mixed alkali and alkaline-earth metal silicate ***,the result indicates the isolated[Si2 O7]dimer is rare among the above systems,which enriches the structural chemistry of silicate fluorides.

关键词： silicate fluoride deep-ultraviolet transparent window structure-properties relationship structure comparison

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