Journal
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Volume 639, Issue 6, Pages 988-993Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/zaac.201300047
Keywords
Congruent-melting; Birefringence; Borate; Ba2Cd(B3O6)2
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Funding
- 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]
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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.
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