Synthesis and structure of a new mixed metal iodate Ba3Ga2(IO3)12

Abstract

A new mixed metal iodate compound, Ba₃Ga₂(IO₃)₁₂, is synthesized by a mild temperature hydrothermal method. Based on the single crystal XRD data, the crystal structure is solved and it shows that Ba₃Ga₂(IO₃)₁₂ crystallizes in the centrosymmetric trigonal space group of R (148) with unit cell parameters of a = b = 11.2465 Å and c = 11.2217 Å. In this compound, the [GaO₆] and [IO₃] units connect with each other to construct the isolated [GaI₆O₁₈] groups, which were only discovered in Ga(IO₃)₃. Interestingly, the [IO₃] units in the [GaI₆O₁₈] group are directed along a circle in Ba₃Ga₂(IO₃)₁₂, while those in Ga(IO₃)₃ point perpendicular to the circle. Moreover, Ba₃Ga₂(IO₃)₁₂ is characterized by spectral analysis and first-principles calculations.