Centrosymmetric or Noncentrosymmetric? Transition Metals Talking in

dc.contributor.authorJi, Bingheng
dc.contributor.authorPandey, Krishna
dc.contributor.authorHarmer, Colin P.
dc.contributor.authorWang, Fei
dc.contributor.authorWu, Kui
dc.contributor.authorHu, Jin
dc.contributor.authorWang, Jian
dc.descriptionClick on the DOI link to access the article (may not be free).en_US
dc.description.abstractTwo new quaternary sulfides $K_2TGe_3S_8(T = Co, Fe)$ have been synthesized by a high-temperature solid-state routine and flux growth method. The crystal growth process of $K_2TGe_3S_8(T = Co, Fe)$ was elucidated by in situ powder X-ray diffraction and DSC thermal analysis. The millimeter-sized crystals of $K_2TGe_3S_8(T = Co, Fe)$ 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)°. $K_2TGe_3S_8$ crystallizes in the $K_2TGe_3S_8$ 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 $K_2TGe_3S_8$ and $K_2TGe_3S_8$. 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 $K_2$TG$e_3$$S_8$(T = Co, Fe). The measured optical bandgaps of $K_2TGe_3S_8$ and $K_2TGe_3S_8$ are 2.1(1) eV and 2.6(1) eV, respectively. $K_2TGe_3S_8$ shows antiferromagnetic ordering at 24 K while no magnetic ordering was detected in $K_2TGe_3S_8$. The magnetic measurements also demonstrate the divalent nature of transition metals in $K_2$TG$e_3$$S_8$(T = Co, Fe).en_US
dc.description.sponsorshipThe authors would like to thank Shannon Lee for the help with the EDX measurements and Prof. Kirill Kovnir at Iowa State University for the access to the DSC instrument. This research is supported by start-up funds from Wichita State University. Work at the University of Arkansas (magnetic property study) is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences program under Award No. DE-SC0019467. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357.en_US
dc.identifier.citationJi, 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.1c01149en_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofseriesInorganic Chemistry;
dc.rights.holderCopyright © 2021 American Chemical Societyen_US
dc.subjectCrystal structureen_US
dc.subjectElectrical conductivityen_US
dc.titleCentrosymmetric or Noncentrosymmetric? Transition Metals Talking in $K_2TGe_3S_8(T = Co, Fe)$en_US
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