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

doi:10.1021/acs.inorgchem.9b03026

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

Northwestern University

Research output: Contribution to journal › Article

Abstract

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 language	English
Journal	Inorganic Chemistry
DOIs	https://doi.org/10.1021/acs.inorgchem.9b03026
Publication status	Accepted/In press - Jan 1 2019

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ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

Cite this

Ding, F., Zhang, W., Nisbet, M. L., Zhang, W., Halasyamani, P. S., Yang, Z., Pan, S., & Poeppelmeier, K. R. (Accepted/In press). NaRb₃B₆O₉(OH)₃(HCO₃): A Borate-Bicarbonate Nonlinear Optical Material. Inorganic Chemistry. https://doi.org/10.1021/acs.inorgchem.9b03026

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title = "NaRb3B6O9(OH)3(HCO3): A Borate-Bicarbonate Nonlinear Optical Material",

abstract = "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) {\AA}, b = 8.889(2) {\AA}, c = 10.068(4) {\AA}, 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.",

author = "Fenghua Ding and Weilong Zhang and Nisbet, {Matthew L.} and Weiguo Zhang and Halasyamani, {P. Shiv} and Zhihua Yang and Shilie Pan and Poeppelmeier, {Kenneth R.}",

year = "2019",

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doi = "10.1021/acs.inorgchem.9b03026",

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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.

PY - 2019/1/1

Y1 - 2019/1/1

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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10.1021/acs.inorgchem.9b03026