Na3B6O10(HCOO): an ultraviolet nonlinear optical sodium borate-formate†
*a
and
Guo-Yu
Yang
*b
Abstract
A new sodium borate-formate, Na3B6O10(HCOO) (1), has been successfully synthesized in a surfactant-thermal system. Compound 1 crystallizes in the orthorhombic system, with the polar P212121 space group and the parameters a = 7.6375(8) Å, b = 9.9345(9) Å, c = 12.7231(13) Å, V = 965.36(17) Å3, and Z = 4. Compound 1 contains basic building units of (B6O13)8−, and each (B6O13)8− unit connects with six other neighboring units and forms a novel 3D open-framework with 9R channels. The channels accommodate Na+ ions and HCOO− units. The whole framework can be simplified as a pcu-type net. Compound 1 shows a moderate second-harmonic-generation (SHG) signal, a short cut-off edge in the ultraviolet (UV) region, and a suitable birefringence of 0.062 at 1064 nm. These characteristics reveal that compound 1 is a promising UV nonlinear optical crystal. Density functional theory calculations show that the B–O and HCOO− units are responsible for the nonlinear optical properties of 1.
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