Synthesis, crystal structure, chemical bonding, and physical properties of the ternary Na/Mg stannide Na 2MgSn

Takahiro Yamada, Volker L. Deringer, Richard Dronskowski, Hisanori Yamane

    Research output: Contribution to journalArticlepeer-review

    15 Citations (Scopus)

    Abstract

    A ternary stannide of sodium and magnesium, Na 2MgSn, was synthesized from the elements, and the crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in the Li 2CuAs 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 2MgSn must be a semiconductor with a small band gap. In accord with these predictions, the electrical resistivity measured for a polycrystalline sample of Na 2MgSn 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).

    Original languageEnglish
    Pages (from-to)4810-4816
    Number of pages7
    JournalInorganic chemistry
    Volume51
    Issue number8
    DOIs
    Publication statusPublished - 2012 Apr 16

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Inorganic Chemistry

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