A new noncentrosymmetric strontium borate, P1-Sr[BO(OH)] ⋅ [B(OH)] ⋅ HO (1), has been synthesized under the hydrothermal condition. The P1-Sr[BO(OH)] ⋅ [B(OH)] ⋅ HO shows a layered B-O network with 9-ring windows in the ab plane. Sr cations, HBO, and HO molecules are located in the voids of layers and interlayers, respectively. The P1-Sr[BO(OH)] ⋅ [B(OH)] ⋅ HO is the first synthetic phase of veatchite, while the other three polymorphs are found in different natural minerals. This strontium borate is a potential deep-ultraviolet-transparent nonlinear-optical (NLO) crystal whose second-harmonic-generation (SHG) intensity is 1.7 times that of KHPO (KDP) and is phase-matchable. The short wavelength cutoff edge of compound 1 is below 190 nm. Density functional theory (DFT) calculations show that the B-O units are responsible for the nonlinear optical property.
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