Alkali metal–alkaline earth metal borate crystal LiBa3(OH)(B9O16)[B(OH)4] as a new deep-UV nonlinear optical material

Chao Wu; Junling Song; Longhua Li; Mark G. Humphrey; Chi Zhang

doi:10.1039/C6TC02306A

Alkali metal–alkaline earth metal borate crystal LiBa₃(OH)(B₉O₁₆)[B(OH)₄] as a new deep-UV nonlinear optical material†

Chao Wu,^a Junling Song,^a Longhua Li,^c Mark G. Humphrey^d and Chi Zhang*^abd

* Corresponding authors

^a China-Australia Joint Research Center for Functional Molecular Materials, School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, P. R. China
E-mail: chizhang@jiangnan.edu.cn

^b China-Australia Joint Research Center for Functional Molecular Materials, School of Chemical Science and Engineering, Tongji University, Shanghai 200092, P. R. China
E-mail: chizhang@tongji.edu.cn

^c School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, P. R. China

^d Research School of Chemistry, Australian National University, Canberra, Australia
E-mail: chi.zhang@anu.edu.au

Abstract

A new noncentrosymmetric alkali metal–alkaline earth metal borate with the formula LiBa₃(OH)(B₉O₁₆)[B(OH)₄] has been synthesized using a convenient hydrothermal method. The structure features a three-dimensional zeolite-like framework and consists of a [B₉O₁₉(OH)]¹²⁻ primary building unit with 6-membered-ring channels along the c-axis. The Ba dications and [B(OH)₄]⁻ anions are encapsulated in the 6-membered-ring channels, while the Li cations are located between two adjacent [B₉O₁₉(OH)]¹²⁻ clusters. Second-harmonic generation (SHG) measurements show that LiBa₃(OH)(B₉O₁₆)[B(OH)₄] is type-I phase-matching, with SHG response ca. 1.2 times that of KH₂PO₄. In addition, it exhibits a wide transparency range with a short UV cut-off edge (<200 nm), suggesting that LiBa₃(OH)(B₉O₁₆)[B(OH)₄] is a potential deep-UV nonlinear optical material. Density functional theory calculations were employed to rationalize the band structure and density of states as well as the electron density.

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DOI: https://doi.org/10.1039/C6TC02306A
Article type: Paper
Submitted: 04 Jun 2016
Accepted: 27 Jul 2016
First published: 28 Jul 2016

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J. Mater. Chem. C, 2016,4, 8189-8196

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Alkali metal–alkaline earth metal borate crystal LiBa₃(OH)(B₉O₁₆)[B(OH)₄] as a new deep-UV nonlinear optical material

C. Wu, J. Song, L. Li, M. G. Humphrey and C. Zhang, J. Mater. Chem. C, 2016, 4, 8189 DOI: 10.1039/C6TC02306A

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Journal of Materials Chemistry C

Alkali metal–alkaline earth metal borate crystal LiBa₃(OH)(B₉O₁₆)[B(OH)₄] as a new deep-UV nonlinear optical material†

Abstract

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Alkali metal–alkaline earth metal borate crystal LiBa₃(OH)(B₉O₁₆)[B(OH)₄] as a new deep-UV nonlinear optical material

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Journal of Materials Chemistry C