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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Ba_2Cd(B_3O_6)_2: A congruent-melting compound with isolated B_3O_6 units
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Ba_2Cd(B_3O_6)_2: A congruent-melting compound with isolated B_3O_6 units

机译：Ba_2Cd（B_3O_6）_2：具有分离的B_3O_6单元的全熔融化合物

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摘要

The single crystals of Ba_2Cd(B_3O_6) _2 were grown by the spontaneous crystallization method for the first time. They crystallize in the centrosymmetric trigonal space group R$ar{3}$ with a = 7.143(3) ?, c = 17.405(16) ?, and Z = 3. The structure is characterized by isolated B3O6 units, and the Ba2+ and Cd~(2+) cations connect with B _3O_6 rings to form three dimensional structure. The TG/DSC and XRD results reveal that Ba_2Cd(B_3O_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 _2Cd(B_3O_6)_2 crystal has a large birefringence (Δn = 0.0875-0.0569 from 270 nm to 2600 nm), which demonstrates that Ba_2Cd(B_3O_6)_2 is a potential birefringence crystal.
机译：Ba_2Cd（B_3O_6）_2的单晶首次通过自发结晶法生长。它们在中心对称的三角形空间群R $ bar {3} $中结晶，其中a = 7.143（3）α，c = 17.405（16）α，Z =3。该结构的特征是孤立的B3O6单元和Ba2 + Cd〜（2+）阳离子与B _3O_6环连接形成三维结构。 TG / DSC和XRD结果表明，Ba_2Cd（B_3O_6）_2完全熔化。用密度泛函理论（DFT）方法进行的第一性原理电子结构计算表明，计算出的带隙为4.66 eV，与UV / Vis / NIR实验值4.59 eV很好地吻合。计算表明，Ba _2Cd（B_3O_6）_2晶体具有较大的双折射（在270 nm至2600 nm之间，Δn= 0.0875-0.0569），这表明Ba_2Cd（B_3O_6）_2是潜在的双折射晶体。

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