Synthesis and Structure of K₃Mg₂₀In₁₄, a Stuffed Variant of the BaHg₁₁ Structure Type with a Magnesium−Indium Network

Abstract

The phase K3Mg20In14 was synthesized via high-temperature reactions of the elements in welded Ta tubes. The cubic crystal structure established by single-crystal X-ray diffraction means [space group Pm3̄m, Z = 1, a = 9.769(1) Å] features a 3D Mg−In network formed by K@Mg12In10 units plus cuboctahedral fillers, In@Mg12. This is the first example of a well-ordered stuffed BaHg11 structure (Pearson symbol cP37). On the basis of tight-binding linear muffin-tin orbital, atomic sphere approximation calculations, the electronic structure of the compound shows dominant Mg−In interactions and substantial participation of Mg in the overall network bonding. Both In−In and Mg−In bondings are effectively optimized at the Fermi level. The Fermi energy cuts through substantial densities of states, consistent with the measured metallic property