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

Journal of Materials Chemistry C Pub Date: 2016-07-28 DOI: 10.1039/C6TC02306A

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.

Graphical abstract: 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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