Ba2Cd(B3O6)2: A Congruent‐Melting Compound with Isolated B3O6 Units |
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| Authors: | Xiaoyu Dong Liang Cui Yunjing Shi Shilie Pan Zhongxiang Zhou Zhihua Yang Bingbing Zhang Xiangzhan Jiang Yun Yang Zhaohui Chen Zhenjun Huang |
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| Institution: | 1. Xinjiang Technical Institute of Physics & Chemistry, Key Laboratory of Functional Materials and Devices under Special Environments, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40–1 South Beijing Road, Urumqi 830011, P. R. China;2. University of Chinese Academy of Sciences, Beijing 100049, P. R. China |
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| Abstract: | The single crystals of Ba2Cd(B3O6)2 were grown by the spontaneous crystallization method for the first time. They crystallize in the centrosymmetric trigonal space group R$\bar{3}$ with a = 7.143(3) Å, c = 17.405(16) Å, and Z = 3. The structure is characterized by isolated B3O6 units, and the Ba2+ and Cd2+ cations connect with B3O6 rings to form three dimensional structure. The TG/DSC and XRD results reveal that Ba2Cd(B3O6)2 melts congruently. First‐principles electronic structure calculation performed with the density functional theory (DFT) method shows that the calculated bandgaps are 4.66 eV, which is in good agreement with the UV/Vis/NIR experimental value 4.59 eV. The calculation shows that the Ba2Cd(B3O6)2 crystal has a large birefringence (Δn = 0.0875–0.0569 from 270 nm to 2600 nm), which demonstrates that Ba2Cd(B3O6)2 is a potential birefringence crystal. |
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| Keywords: | Congruent‐melting Birefringence Borate Ba2Cd(B3O6)2 |
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