Concurrently achieving suitable second harmonic generation (SHG) effect and high laser-induced damage threshold (LIDT) is challenging for infrared nonlinear optical (NLO) materials. Here, a series of pentanary infrared NLO materials CsMIIIMIVSnSe6 (MIII = Ga, In; MIV = Si, Ge) have been obtained by a three-in-one strategy, viz. three kinds of elements (MIII, MIV, and Sn) in one position, which is first adopted to design NLO materials. Their three-dimensional structures are constructed by the MQ4 (M denotes MIII, MIV, and Sn) tetrahedral units. They exhibit promising hybrid NLO properties, witnessed by their moderate/large SHG effects of 0.52, 0.98, 1.05, and 1.12 × AgGaS2, and high powder LIDT values of 6.9, 4.1, 8.1, and 5.4 × AgGaS2, respectively. These NLO properties are well verified by the DFT calculation results. The three-in-one strategy of designing high-performance infrared NLO materials will stimulate more investigations in this field.

Chalcogenide borates have been developed and are considered an attractive system due to their favorable physical properties such as magnetism and nonlinear optical effects. Here, isostructural RE 6 Nb 2 MgSB 8 O 26 (RE = La−Nd) compounds in the title family have been obtained through cation regulation in rare-earth and VB group metals. This family crystalizes in the centrosymmetric P3̅ space group and features 3D frameworks formed by {[Mg(NbB 4 O 13 ) 2 ] 16− } ∞ polyanionic layers and QRE 6 octahedra. The structural chemistry was characterized and theoretical calculations were performed to understand the structural merit of this family. In addition, RE 6 Nb 2 MgSB 8 O 26 possess the largest band gaps among known rare-earth chalcogenide borates, and they all show antiferromagnetic-like behaviors.

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Combining multiple anions to design compounds with novel structures and excellent optical properties has become a hot research field. In this paper, a novel nitrate oxyfluoride, Hg3O2(NO3)F, has been obtained....

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