A noncentrosymmetric mixed alkali metal borate-bicarbonate, NaRb3B6O9(OH)3(HCO3), was synthesized and characterized. The compound crystallizes in the monoclinic space group P21 (No. 4) with a = 8.988(3) Å, b = 8.889(2) Å, c = 10.068(4) Å, and β = 114.6(4)°. The structure features a combination of chains of boron-oxygen [B6O9 (OH)3]3- groups and isolated HCO3 - groups, with charge compensation provided by Rb+ and Na+ cations. It exhibits a second harmonic generation response of about 0.5 × KDP. The UV-vis-NIR absorption spectrum indicated a transparency of about 40% at 200 nm. The IR spectrum confirms the coordination environments of anionic groups, and thermogravimetric measurements indicate the material is thermally stable up to approximately 320 °C. Additionally, first-principles calculations were performed in order to gain insight into the role of boron-oxygen and HCO3 - groups with respect to the band structure and NLO properties.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry
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Ding, F. (Contributor), Zhang, W. (Contributor), Nisbet, M. L. (Contributor), Zhang, W. (Contributor), Halasyamani, P. S. (Contributor), Yang, Z. (Contributor), Pan, S. (Contributor) & Poeppelmeier, K. (Contributor), Cambridge Crystallographic Data Centre, 2020