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Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs3Fe2Br6

last modified Nov 21, 2017 05:41 PM

Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs3Fe2Br6

Fengxia Wei, Federico Brivio, Yue Wu, Shijing SunPaul D. Bristowe and Anthony K. Cheetham

13th November 2017

Abstract

The diversity of halide materials related to important solar energy systems such as CsPbX3 (X = Cl, Br, I) is explored by introducing the transition metal element Fe. In particular a new compound, Cs3Fe2Br9 (space group P63/mmc with a = 7.5427(8) and c = 18.5849(13) Å), has been synthesized and found to contain 0D face-sharing Fe2Br9 octahedral dimers. Unlike its isomorph, Cs3Bi2I9, it is black in color, has a low optical bandgap of 1.65 eV and exhibits antiferromagnetic behavior below TN = 13 K. Density functional theory calculations shed further light on these properties and also predict that the material should have anisotropic transport characteristics.