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Updated: Jan 3, 2026

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
Published on: December 29, 2016
Combined experimental and theoretical investigations of Ba3GaS4I: interesting structural transformation originated
Meng-Yue Li1, Yu-Xiao Zhang, Hua Lin
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China. linhua@fjirsm.ac.cn qlzhu@fjirsm.ac.cn.
Abstract:
Inorganic chalcohalides have emerged as promising functional materials for a range of applications. However, most of them are chlorides and bromides, while iodides are still rare. Herein, a new quaternary iodine-based chalcohalide Ba3GaS4I has been acquired by the reaction of BaS, Ga, S and BaI2 at 1173 K. Single-crystal XRD analysis reveals that Ba3GaS4I has a centrosymmetric structure (orthorhombic, space group Cmcm, a = 6.991(3) Å, b = 15.910(7) Å, c = 9.698(4) Å, V = 1078.6(7) Å3, and Z = 4) and consists of isolated [GaS4] tetrahedra with charge-balanced Ba2+ cations and I- anions. Ba3GaS4I can be regarded as the product of chemical substitution of Ba3GaS4X (X = Cl, Br), which adopts a different space group, Pnma. The influences of the halogen elements on the bandgap and birefringence have been discussed through first principles calculations and structural comparison.
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