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Na3Y3(BO3)4: a new noncentrosymmetric borate with an open-framework structure
Faxian Shan1, Lei Kang, Guochun Zhang
1Beijing Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China. gczhang@mail.ipc.ac.cn.
Abstract:
A new noncentrosymmetric borate, Na3Y3(BO3)4, was grown in the Na2O-B2O3-NaF flux system. Its open-framework structure features a large hexagonal tunnel (5.92 Å in diameter), which is extremely rare in borates. First-principles calculations on its kinetic stability and optical properties were performed.
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