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Through systematic experiments, two novel mercury iodate sulfates, namely, Hg2(IO3)2(SO4)(H2O) and Hg2(IO3)2(SO4) were obtained. They crystallize in monoclinic space group C2 and C2/c, respectively. Hg2(IO3)2(SO4)(H2O) exhibits the [Hg(IO3)]+ polar cationic layer inherited from Hg(IO3)2 and the three‐dimensional (3D) framework inherited from HgSO4. This enables Hg2(IO3)2(SO4)(H2O) to generate a strong second harmonic generation (SHG) response of 6 times that of KH2PO4 (KDP). The structure of Hg2(IO3)2(SO4) is very similar to that of Hg2(IO3)2(SO4)(H2O), and they can be transformed into each other. Hg2(IO3)2(SO4)(H2O) shows a large optical band gap of 3.98 eV and a high dehydration temperature of 250 °C. This study indicates that by reasonable design, the introduction of multiple functional groups into a compound may combine their advantages to achieve good overall optical performance. [ABSTRACT FROM AUTHOR]

An organic–inorganic hybrid polyiodate, namely, [o‐C5H4NHOH]2[I7O18(OH)]⋅3 H2O (I), featuring a novel branched polyiodate chain has been obtained by evaporation method. [o‐C5H4NHOH]2[I7O18(OH)]⋅3 H2O (I) crystalizes in the polar space group Ia and features an [I7O18(OH)]∞2- branched polyiodate chain in which [I3O9]3− trimers are grafted on the same side of the one‐dimensional (1D) chain based on [I4O11(OH)]3− tetramers. The asymmetric organic amine groups are beneficial to the polymerization of iodate groups and inducing the formation of the non‐centrosymmetric (NCS) structure. Compound I exhibits a rather large Second‐Harmonic‐ Generation (SHG) signal of 8.5×KH2PO4 (KDP) upon 1064 nm laser radiation, a moderate band gap of 3.90 eV and a high laser‐induced‐damage‐threshold (LIDT) of 182.34 MW cm−2, hence it is a promising new SHG material. The relationship between the structures of the organic amine groups and the overall structures has been also analyzed. [ABSTRACT FROM AUTHOR]

Two UV inorganic yttrium selenite optical materials, namely, Y(HSeO 3)(SeO 3)(H 2 O)·(H 2 O) (1) and Y 2 (SeO 3) 2 (SeO 4)(H 2 O) 2 ·(H 2 O) 0.75 (2), have been synthesized successfully by hydrothermal reactions. Of these, Y 2 (SeO 3) 2 (SeO 4)(H 2 O) 2 ·(H 2 O) 0.75 (2) is a new mixed valent selenium oxide containing Se(IV) and Se(VI) cations simultaneously. Y(HSeO 3)(SeO 3)(H 2 O)·(H 2 O) (1) shows a 3D structure composed of 2D yttrium selenite layers linked by O−H···O bonds. Y 2 (SeO 3) 2 (SeO 4)(H 2 O) 2 ·(H 2 O) 0.75 (2) exhibits a 3D structure composed of 2D yttrium selenite layers connected by SeO 4 tetrahedron. Y(HSeO 3)(SeO 3)(H 2 O)·(H 2 O) (1) crystallized in a chiral space group P 2 1 2 1 2 1 and could display a moderate SHG intensity about 0.7 times of the commercial KH 2 PO 4 (KDP). Its powder laser damage threshold quantity was estimated to be 120.2 MW/cm2, which is about 46.2 times that of AGS (2.6 MW/cm2). UV–vis–NIR spectra reflectance spectra showed that these solids are wide band gap compounds with Eg of 5.5 and 5.1 eV respectively. Theoretical calculations disclosed that Y(HSeO 3)(SeO 3)(H 2 O)·(H 2 O) (1) is an indirect band gap structures and its bandgaps is determined by O and Se atoms. [Display omitted] • Y(HSeO 3)(SeO 3)(H 2 O)•(H 2 O) is a UV NLO material in pure selenite compounds with balanced properties. • Y(HSeO 3)(SeO 3)(H 2 O)•(H 2 O) exhibits a moderate SHG intensity, wide band gap, large LIDT and moderate birefringence. • Y 2 (SeO 3) 2 (SeO 4)(H 2 O) 2 •(H 2 O) 0.75 is a new mixed valent selenium oxide containing Se(IV) and Se(VI) cations simultaneously. [ABSTRACT FROM AUTHOR]