Two borate chlorides LaBO(OH)Cl and CeBO(OH)Cl have been synthesized and characterized. Both of them exhibit structure similar to that of notable KBeBOF and feature two-dimensional [BO(OH)] layers constructed by [BO(OH)] fundamental building blocks. Thermal analyses, infrared spectroscopy, UV-vis-NIR spectra, and second harmonic generation measurement were performed to investigate their physical properties. The results show that both of them have high decomposition temperatures and large second-harmonic generation responses (2.3 and 2.1 × KHPO, respectively), and LaBO(OH)Cl possesses a deep-UV cutoff edge below 180 nm and large band gap. Moreover, the first-principle calculations were carried out to clarify the role of the electronic structure in determining the associated optical properties of LaBO(OH)Cl. These results demonstrate that LaBO(OH)Cl can be considered as a candidate for ultraviolet nonlinear optical material.
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