NaRb3B6O9(OH)3(HCO3): A Borate-Bicarbonate Nonlinear Optical Material

Fenghua Ding, Weilong Zhang, Matthew L. Nisbet, Weiguo Zhang, P. Shiv Halasyamani, Zhihua Yang, Shilie Pan, Kenneth R. Poeppelmeier*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)759-766
Number of pages8
JournalInorganic chemistry
Issue number1
StatePublished - Jan 6 2020

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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