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Ba 2 Cd(B 3 O 6 ) 2 : A Congruent‐Melting Compound with Isolated B 3 O 6 Units
Author(s) -
Dong Xiaoyu,
Cui Liang,
Shi Yunjing,
Pan Shilie,
Zhou Zhongxiang,
Yang Zhihua,
Zhang Bingbing,
Jiang Xiangzhan,
Yang Yun,
Chen Zhaohui,
Huang Zhenjun
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300047
Subject(s) - crystallography , crystal structure , birefringence , trigonal crystal system , crystallization , density functional theory , materials science , crystal (programming language) , space group , bar (unit) , x ray crystallography , chemistry , physics , diffraction , optics , computational chemistry , computer science , programming language , organic chemistry , meteorology
The single crystals of Ba 2 Cd(B 3 O 6 ) 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 B 3 O 6 units, and the Ba 2+ and Cd 2+ cations connect with B 3 O 6 rings to form three dimensional structure. The TG/DSC and XRD results reveal that Ba 2 Cd(B 3 O 6 ) 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 Ba 2 Cd(B 3 O 6 ) 2 crystal has a large birefringence (Δ n = 0.0875–0.0569 from 270 nm to 2600 nm), which demonstrates that Ba 2 Cd(B 3 O 6 ) 2 is a potential birefringence crystal.