Ba2Cd(B3O6)(2): A Congruent-Melting Compound with Isolated B3O6 Units

CORC > 新疆理化技术研究所 > 中国科学院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

	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.