Jump to main content
Jump to site search


Combined experimental and theoretical investigations of Ba3GaS4I: interesting structure transformation originated from the halogen substitution

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 reaction of BaS, Ga, S and BaI2 at 1173 K. The single-crystal XRD analysis reveals that Ba3GaS4I belongs to 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 adopt a different space group, Pnma. The influences of the halogen elements on the band-gap and birefringence have been discussed through first principle calculations and structure comparison.

Back to tab navigation

Supplementary files

Publication details

The article was received on 15 Oct 2019, accepted on 08 Nov 2019 and first published on 08 Nov 2019


Article type: Paper
DOI: 10.1039/C9DT04033A
Dalton Trans., 2019, Accepted Manuscript

  •   Request permissions

    Combined experimental and theoretical investigations of Ba3GaS4I: interesting structure transformation originated from the halogen substitution

    M. Li, Y. X. zhang, H. Lin, Z. Ma, X. Wu and Q. Zhu, Dalton Trans., 2019, Accepted Manuscript , DOI: 10.1039/C9DT04033A

Search articles by author

Spotlight

Advertisements