Centrosymmetric or Noncentrosymmetric? Transition Metals Talking in

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Issue Date
2021-07-01
Embargo End Date
Authors
Ji, Bingheng
Pandey, Krishna
Harmer, Colin P.
Wang, Fei
Wu, Kui
Hu, Jin
Wang, Jian
Advisor
Citation

Ji, B., Pandey, K., Harmer, C. P., Wang, F., Wu, K., Hu, J., & Wang, J. (2021). Centrosymmetric or noncentrosymmetric? transition metals talking in K2TGe3S8(T = co, fe). Inorganic Chemistry, doi:10.1021/acs.inorgchem.1c01149

Abstract

Two new quaternary sulfides have been synthesized by a high-temperature solid-state routine and flux growth method. The crystal growth process of was elucidated by in situ powder X-ray diffraction and DSC thermal analysis. The millimeter-sized crystals of were grown. K2CoGe3S8 crystallizes in a new structure type in centrosymmetric space group P1 (no. 2) with unit cell parameters of a = 7.016(1) Å, b= 7.770(1) Å, c = 14.342(1) Å, α = 93.80(1)°, β = 92.65(1)°, γ = 114.04(1)°. crystallizes in the structure type and the noncentrosymmetric space group P21 (no. 4) with unit cell parameters of a = 7.1089(5)Å, b = 11.8823(8) Å, c = 16.7588(11) Å, β = 96.604(2)°. There is a high structural similarity between and . The larger volume coupled with higher degrees of distortion of the [FeS4] tetrahedra compared to the [CoS4] tetrahedra accounts for the structure’s shift from centrosymmetric to noncentrosymmetric. The theory simulation confirms that [TS4]T= Co or Fe tetrahedra play a crucial role in controlling the structure and properties of TG(T = Co, Fe). The measured optical bandgaps of and are 2.1(1) eV and 2.6(1) eV, respectively. shows antiferromagnetic ordering at 24 K while no magnetic ordering was detected in . The magnetic measurements also demonstrate the divalent nature of transition metals in TG(T = Co, Fe).

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