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; Huang Zhenjun
2013
Source PublicationZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
ISSN0044-2313
Volume639Issue:6Pages:988-993
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) 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.

KeywordCongruent-melting Birefringence Borate Ba2cd(B3o6)2
Subject AreaChemistry
DOI10.1002/zaac.201300047
Indexed BySCI
WOS IDWOS:000319424400020
Citation statistics
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/2663
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
材料物理与化学研究室
Corresponding AuthorPan Shilie
AffiliationChinese 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
Recommended Citation
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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