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Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo3B2 Featuring a Rumpled Kagomé Network
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    Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo3B2 Featuring a Rumpled Kagomé Network
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    • Paul Oftedahl
      Paul Oftedahl
      Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
    • Nawsher J. Parvez
      Nawsher J. Parvez
      Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States
    • Zhen Zhang
      Zhen Zhang
      Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States
      More by Zhen Zhang
    • Yang Sun
      Yang Sun
      Department of Physics, Xiamen University, Xiamen 361005, China
      More by Yang Sun
    • Vladimir Antropov
      Vladimir Antropov
      Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States
      U.S. Department of Energy, Ames National Laboratory, Ames, Iowa 50011, United States
    • John Q. Xiao
      John Q. Xiao
      Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States
      More by John Q. Xiao
    • Julia V. Zaikina*
      Julia V. Zaikina
      Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
      *Email: [email protected]
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    Chemistry of Materials

    Cite this: Chem. Mater. 2024, 36, 19, 9834–9847
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    https://doi.org/10.1021/acs.chemmater.4c01999
    Published September 26, 2024
    Copyright © 2024 American Chemical Society

    Abstract

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    MgCo3B2, a novel ternary boride in a previously unexplored phase space, was synthesized using the hydride route. In situ powder X-ray diffraction and DFT calculations aided in the discovery of this compound, whose structure was then determined by single-crystal X-ray diffraction. Like the closely related CeCo3B2, MgCo3B2 crystallizes in centrosymmetric space group P6/mmm (a = 4.883(2) Å, c = 2.926(2) Å at 210 K, Z = 1). Unlike CeCo3B2, however, it adopts a disordered structure that features a rumpled Kagomé network of Co atoms, and Mg atoms fill the channels of a Co–B framework. Although the structural disorder leads to motifs that are similar to those observed in MgNi3B2 and other related ternary borides, no evidence of an ordered superstructure was found by single-crystal X-ray diffraction or high-resolution powder X-ray diffraction. In the case of CeCo3B2, boron atoms occupy the center of regular Co6 trigonal prisms; in MgCo3B2, boron atoms are shifted from the center of the prism to form B–B dimers with roughly the same length as those found in MgNi3B2. Magnetic susceptibility data exhibit an unusual temperature dependence that cannot be convincingly modeled by the modified Curie–Weiss equation, consistent with DFT calculations predicting a nonmagnetic ground state. Intrinsic susceptibility at 300 K is 1.42 × 10–3 emu/mol Oe, which is comparable to that of paramagnetic YCo3B2 and CeCo3B2 with a similar structure and composition. This study showcases the efficacy of combining several methodologies to discover new solids in unexplored phase spaces. This approach includes in situ PXRD data to monitor reactions of precursors upon heating, a diffusion-enhanced synthesis method, and DFT assessment of compound stability.

    Copyright © 2024 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.chemmater.4c01999.

    • Additional tables with parameters of XRD data collection and refinement, tables and plots of PXRD phase analysis, additional structural information and graphics, results of DFT calculations, and additional magnetic measurements (PDF)

    • MgCo3B2 crystallographic information (CIF)

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    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

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    Chemistry of Materials

    Cite this: Chem. Mater. 2024, 36, 19, 9834–9847
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.chemmater.4c01999
    Published September 26, 2024
    Copyright © 2024 American Chemical Society

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