An Unprecedented Antimony(III) Borate with Strong Linear and Nonlinear Optical Responses

Abstract Antimony(III) borates with a stereochemical active lone pair remained unknown, although the first antimony borate was reported more than twenty years ago. Now, the first antimony(III) borate in a closed system is successfully synthesized, namely SbB 3 O 6 . Remarkably, SbB 3 O 6 not only exhibits an exceptional linear optical response, that is, birefringence of Δn=0.290 at the wavelength of 546 nm, which is the largest among borates, but also has a strong nonlinear optical response of 3.5 times larger than the benchmark KH 2 PO 4 , exceeding those of most borates. Theoretical calculations reveal that the coexistence of strong linear and nonlinear optical responses in SbB 3 O 6 should be attributable to the synergistic effect of π‐conjugated B−O anionic groups and Sb 3+ with stereochemically active lone pair. This work provides a new class of optical bi‐functional materials with potential prospects in integrated optical devices.