The hydrate barium borate halide Ba 2 B 5 O 9 Cl · 0.5H 2 O was synthesized under mild hydrothermal system BaCl 2 -H 3 BO 3 -H 2 O and its structure is determined by single-crystal X-ray diffraction method. The second harmonic generation (SHG) measurement indicates that Ba 2 B 5 O 9 Cl · 0.5H 2 O exhibits a type I, non-phase-matching response of approximately 1 × KH 2 PO 4 (KDP). The effect of the structural units on the polarizability of the structure was discussed by dipole moment calculations based on the bond valence method. IR spectroscopy, UV-Vis-NIR diffuse reflectance spectroscopy and thermal properties of Ba 2 B 5 O 9 Cl · 0.5H 2 O were studied.
Single crystals of the new title compound are prepared by melting a mixture of BaF2, PbO, and H3BO3 in the molar ratio of 1:1:4 (Pt crucible, 850 °C, 20 h).
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