Ba2Cd(B3O6)(2): A Congruent-Melting Compound with Isolated B3O6 Units | |
Dong Xiaoyu; Cui Liang; Shi Yunjing; Pan Shilie; Zhou Zhongxiang; Yang Zhihua; Zhang Bingbing; Jiang Xiangzhan; Yang Yun; Chen Zhaohui | |
刊名 | ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE |
2013 | |
卷号 | 639期号:6页码:988-993 |
关键词 | Congruent-melting Birefringence Borate Ba2Cd(B3O6)2 |
ISSN号 | 0044-2313 |
通讯作者 | Pan, SL |
中文摘要 | 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) angstrom, c = 17.405(16) angstrom, 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 (n = 0.08750.0569 from 270 nm to 2600 nm), which demonstrates that Ba2Cd(B3O6)2 is a potential birefringence crystal. |
学科主题 | Chemistry |
收录类别 | SCI |
资助信息 | 973 Program of China 2012CB626803; National Natural Science Foundation of China U1129301, 51172277, 21101168, 11104344; Main Direction Program of Knowledge Innovation of CAS KJCX2-EW-H03-03; One Hundred Talents Project Foundation Program of CAS; Funds for Creative Cross & Cooperation Teams of CAS; Major Program of Xinjiang Uygur Autonomous Region of China 201130111; High Technology Research & Development Program of Xinjiang Uygur Autonomous Region of China 201116143; Science and Technology Project of Urumqi G121130002 |
公开日期 | 2013-11-07 |
内容类型 | 期刊论文 |
源URL | [http://ir.xjipc.cas.cn/handle/365002/2663] |
专题 | 新疆理化技术研究所_新疆维吾尔自治区电子信息材料与器件重点实验室 新疆理化技术研究所_材料物理与化学研究室 |
作者单位 | Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
推荐引用方式 GB/T 7714 | Dong Xiaoyu,Cui Liang,Shi Yunjing,et al. Ba2Cd(B3O6)(2): A Congruent-Melting Compound with Isolated B3O6 Units[J]. ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE,2013,639(6):988-993. |
APA | Dong Xiaoyu.,Cui Liang.,Shi Yunjing.,Pan Shilie.,Zhou Zhongxiang.,...&Huang Zhenjun.(2013).Ba2Cd(B3O6)(2): A Congruent-Melting Compound with Isolated B3O6 Units.ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE,639(6),988-993. |
MLA | Dong Xiaoyu,et al."Ba2Cd(B3O6)(2): A Congruent-Melting Compound with Isolated B3O6 Units".ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 639.6(2013):988-993. |
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