Na4[B6O9 (OH)3](H2O) Cl: A Deep-Ultraviolet Transparent Nonlinear Optical Borate Chloride with {[B6O9 (OH)3]3-}∞ Chains

Ru-Ling Tang; Lei Huai; Wenlong Liu

doi:10.1021/acs.inorgchem.3c01443

Na₄[B₆O₉ (OH)₃](H₂O) Cl: A Deep-Ultraviolet Transparent Nonlinear Optical Borate Chloride with {[B₆O₉ (OH)₃]^3-}_∞ Chains

Inorg Chem. 2023 Jun 26;62(25):9759-9764. doi: 10.1021/acs.inorgchem.3c01443. Epub 2023 Jun 12.

Authors

Ru-Ling Tang^{1

2

3}, Lei Huai¹, Wenlong Liu¹

Affiliations

¹ School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, Jiangsu 225002, P. R. China.
² State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China.
³ University of Chinese Academy of Sciences, Beijing 100049, China.

PMID: 37307417
DOI: 10.1021/acs.inorgchem.3c01443

Abstract

The development of nonlinear-optical (NLO) crystals with short ultraviolet cutoff edges is significant and challenging. Here, a new sodium borate chloride, Na₄[B₆O₉ (OH)₃](H₂O) Cl, was successfully obtained by the mild hydrothermal method, which crystallizes in a polar space group Pca2₁. The structure of the compound is characterized by {[B₆O₉ (OH)₃]^3-}_∞ chains. Measurements of optical properties indicate the compound exhibits a deep-ultraviolet (DUV) cutoff edge (≤200 nm) and moderate second harmonic generation response (0.4 × KH₂PO₄). It presents the first DUV hydrous sodium borate chloride NLO crystal and the first sodium borate chloride possessing a one-dimensional B-O anion framework. Probing into the connection of structure and optical properties has been performed based on theoretical calculations. These results are instructive for designing and obtaining new DUV NLO materials.