The first example of SHG crystal in the metal bromates containing π-conjugated planar triangle systems, namely, Pb₄(OH)₄(BrO₃)₃(NO₃), was successfully synthesized via the hydrothermal method. Furthermore, a single crystal of centrosymmetric Pb₈O(OH)₆(BrO₃)₆(NO₃)₂·H₂O was also obtained. Both compounds contain similar [Pb₄(OH)₄] cubane-like tetranuclear clusters, but they display different one-dimensional (1D) chain structures. Pb₄(OH)₄(BrO₃)₃(NO₃) features a zigzag [Pb₄(OH)₄(BrO₃)₃]⁺ 1D chain, while Pb₈O(OH)₆(BrO₃)₆(NO₃)₂·H₂O is composed of two different orthogonal chains: the linear [Pb₄(OH)₄(BrO₃)₂]²⁺ 1D chain along the b-axis and the zigzag [Pb₄O₂(OH)₂(BrO₃)₄]^2– 1D chain along the a-axis. The NO₃ planar triangles of the compounds are all isolated and located in the spaces of the structures. Pb₄(OH)₄(BrO₃)₃(NO₃) exhibits the first example of SHG crystal in the metal bromates with π-conjugated planar triangle. The second-harmonic generation (SHG) efficiency of Pb₄(OH)₄(BrO₃)₃(NO₃) is approximately equal to that of KDP and it is phase-matchable. Dipole moment and theory calculations indicate that BrO₃, NO₃, and PbO₄ groups are the origin of its SHG efficiency, although some of the contributions cancel each other out.

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