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Pushing X-ray Electron Densities to the Limit: Thermoelectric CoSb3

Authors

  • Mette Stokkebro Schmøkel,

    1. Center for Materials Crystallography, Department of Chemistry, and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus (Denmark)
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  • Lasse Bjerg,

    1. Center for Materials Crystallography, Department of Chemistry, and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus (Denmark)
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  • Dr. Jacob Overgaard,

    1. Center for Materials Crystallography, Department of Chemistry, and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus (Denmark)
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  • Dr. Finn Krebs Larsen,

    1. Center for Materials Crystallography, Department of Chemistry, and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus (Denmark)
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  • Dr. Georg Kent Hellerup Madsen,

    1. Department of Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum (Germany)
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  • Dr. Kunihisa Sugimoto,

    1. Japan Synchrotron Radiation Research Institute, 1-1-1, Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan)
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  • Prof. Dr. Masaki Takata,

    1. Japan Synchrotron Radiation Research Institute, 1-1-1, Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan)
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  • Prof. Dr. Bo Brummerstedt Iversen

    Corresponding author
    1. Center for Materials Crystallography, Department of Chemistry, and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus (Denmark)
    • Center for Materials Crystallography, Department of Chemistry, and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus (Denmark)
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  • This work was supported by the Danish National Research Foundation (Center for Materials Crystallography), the Danish Strategic Research Council (Center for Energy Materials), and the Danish Research Council for Nature and Universe (Danscatt). The synchrotron radiation experiment at the SPring-8 synchrotron was conducted with the approval of the Japan Synchrotron Radiation Research Institute.

Abstract

original image

A big challenge: The experimental electron density of CoSb3 was determined based on short-wavelength single-crystal synchrotron data (10 K), thereby giving a view of covalently bonded Co and Sb atoms that carry only small negative and positive charges, respectively. This result contradicts the conventional view of the electrostatic properties of the structure used in thermoelectric studies.

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