Ba2Cd(B3O6)2: A Congruent‐Melting Compound with Isolated B3O6 Units1. Issue 6 (26th April 2013)

• Record Type: Journal Article
• Authors: Dong, Xiaoyu; Cui, Liang; Shi, Yunjing; Pan, Shilie; Zhou, Zhongxiang; Yang, Zhihua; Zhang, Bingbing; Jiang, Xiangzhan; Yang, Yun; Chen, Zhaohui; Huang, Zhenjun
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 639:Issue 6(2013)
• Page Start: 988
• Page End: 993
• Publication Date: 2013-04-26
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201300047
• Languages: English
• ISSNs: 0044-2313

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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 <italic>R</italic><tex-math notation="tex"><![CDATA[$\bar{3}$]]></tex-math><inline-graphic xlink:href="ark:/27927/pgg20q12fq3" mimetype="image" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /> with <italic>a</italic> = 7.143(3) Å, <italic>c</italic> = 17.405(16) Å, and <italic>Z</italic> = 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 (Δ<italic>n</italic> = 0.0875–0.0569 from 270 nm to 2600 nm), which demonstrates that Ba₂Cd(B₃O₆)₂ is a potential birefringence crystal.</p> </abstract>