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      Synthesis, Crystal Structure, Chemical Bonding, and Physical Properties of the Ternary Na/Mg Stannide Na2MgSn

      1 , 2 ,   2 , 1
      Inorganic Chemistry
      American Chemical Society (ACS)

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          Abstract

          A ternary stannide of sodium and magnesium, Na(2)MgSn, was synthesized from the elements, and the crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in the Li(2)CuAs structure type (hexagonal, P6(3)/mmc, Z = 2, a = 5.0486(11) Å, c = 10.095(2) Å), and its structure is built up of two-dimensional honeycomb layers of (2)(∞)[(MgSn)(2-)] stacked along the c-axis, with Na atoms as "space fillers". First-principles computations at various levels of density functional theory (DFT) verify that the most stable configuration is the one in which Na and Mg atoms occupy the 4f and 2b sites, respectively, and thus DFT provides a necessary complement to X-ray structural elucidation. Our computations also predict that Na(2)MgSn must be a semiconductor with a small band gap. In accord with these predictions, the electrical resistivity measured for a polycrystalline sample of Na(2)MgSn is 9.6-10.4 mΩ cm in the range of 90-635 K, and the Seebeck coefficient decreases from +390 μV K(-1) (at 300 K) to +150 μV K(-1) (at 430 K).

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          Author and article information

          Journal
          Inorganic Chemistry
          Inorg. Chem.
          American Chemical Society (ACS)
          0020-1669
          1520-510X
          April 02 2012
          April 16 2012
          March 27 2012
          April 16 2012
          : 51
          : 8
          : 4810-4816
          Affiliations
          [1 ]Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
          [2 ]Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany
          Article
          10.1021/ic300184d
          22452644
          d3a0a71d-5794-41f9-8584-5fd6e639b620
          © 2012
          History

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