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Mo6+ Cation Enrichment of the Structure Chemistry of Iodates: Syntheses, Structures, and Calculations of Ba(MoO2)2(IO3)4O, Ba3[(MoO2)2(IO3)4O(OH)4]·2H2O, and Sr[(MoO2)6(IO4)2O4]·H2O

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journal contribution
posted on 2018-07-19, 00:00 authored by Yahui Li, Hongping Wu, Bingbing Zhang, Zhihua Yang, Guopeng Han, Shilie Pan
The three metal iodates Ba­(MoO2)2(IO3)4O (1), Ba3[(MoO2)2(IO3)4O­(OH)4]·2H2O (2), and Sr­[(MoO2)6(IO4)2O4]·H2O (3) have been successfully synthesized by introducing second-order Jahn–Teller distorted Mo6+ cations by a mild hydrothermal method. Single-crystal X-ray diffraction (XRD) was used to determine the structures of the three title compounds. In compound 1, the [Mo2O11]10– dimers connect with the [IO3] units by sharing oxygen atoms to form two-dimensional (2D) layers that are separated by the Ba2+ cations. For comparison, the [Mo2O11]10– dimers and the [IO3] units are isolated in compound 2, and they are connected by the [BaO11]20– polyhedra forming a 3D network. For compound 3, the [MoO6]6– polyhedra link with each other by corner and edge sharing to build 2D corrugated layers with tunnels containing isolated [IO4]3– units. The [SrO9]16‑ polyhedra link the 2D corrugated layers to form a 3D network. The infrared (IR) spectra, the ultraviolet–visible–near-infrared (UV–vis–NIR) diffuse reflectance spectra, and thermal stabilities of compounds 1 and 2 are presented. In addition, the theoretical calculations are also carried out to evaluate their band gaps and density of states.