TY - JOUR
T1 - NaRb3B6O9(OH)3(HCO3)
T2 - A Borate-Bicarbonate Nonlinear Optical Material
AU - Ding, Fenghua
AU - Zhang, Weilong
AU - Nisbet, Matthew L.
AU - Zhang, Weiguo
AU - Halasyamani, P. Shiv
AU - Yang, Zhihua
AU - Pan, Shilie
AU - Poeppelmeier, Kenneth R.
N1 - Funding Information:
This work was supported by funding from the National Science Foundation (DMR-1904701). The single crystal X-ray data and FT-IR measurements were acquired at Northwestern University’s Integrated Molecular Structure Education and Research Center (IMSERC) at Northwestern University, which is supported by grants from NSF-NSEC, NSF-MRSEC, the KECK Foundation, the State of Illinois, and Northwestern University. This work made use of the J. B. Cohen X-ray Diffraction Facility supported by the MRSEC program of the National Science Foundation (DMR-1720139) at the Materials Research Center of Northwestern University. W.G. and P.S.H. thank the Welch Foundation (Grant E-1457) for support.
Publisher Copyright:
© 2019 American Chemical Society.
PY - 2020/1/6
Y1 - 2020/1/6
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.inorgchem.9b03026
DO - 10.1021/acs.inorgchem.9b03026
M3 - Article
C2 - 31846311
AN - SCOPUS:85076944417
VL - 59
SP - 759
EP - 766
JO - Inorganic Chemistry
JF - Inorganic Chemistry
SN - 0020-1669
IS - 1
ER -