文摘
The title compounds have been synthesized and characterized structurally and through property measurementsand electronic structure calculations. Single-crystal X-ray diffraction analyses reveal that the two compounds crystallizein an orthorhombic system, MgCuAl2 type (Cmcm, Z = 4, a = 4.486(2), 4.491(3) Å, b = 10.991(5), 10.990(6) Å,c = 8.154(1), 8.140(4) Å for SrPdTl2, and SrPtTl2, respectively). The structure can be directly derived from that ofhexagonal SrTl2 (CaIn2 type) in which four-bonded thallium atoms in shared puckered hexagons generate tunnels.The Pd or Pt is encapsulated (with symmetry reduction) on the side of each tunnel within a distorted trigonal prism.Band structure calculations (EHTB) on both SrTl2 and SrPdTl2 demonstrate the effects of the conversion, withstrong Pd-Tl bonding and appreciable electron transfer from Tl to Pd. Property measurements show that SrPdTl2is metallic, as expected.