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^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

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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 (US)
Pages (from-to)	759-766
Number of pages	8
Journal	Inorganic chemistry
Volume	59
Issue number	1
DOIs	https://doi.org/10.1021/acs.inorgchem.9b03026
State	Published - Jan 6 2020

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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10.1021/acs.inorgchem.9b03026

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@article{845ee7b81c9e4f75b6e23942b254ed8e,

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.}",

note = "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{\textquoteright}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: {\textcopyright} 2019 American Chemical Society.",

year = "2020",

month = jan,

day = "6",

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

language = "English (US)",

volume = "59",

pages = "759--766",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "1",

}

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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UR - http://www.scopus.com/inward/citedby.url?scp=85076944417&partnerID=8YFLogxK

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 -

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

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CCDC 1842851: Experimental Crystal Structure Determination

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

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CCDC 1842851: Experimental Crystal Structure Determination

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