Inorganic Chemistry, Vol.42, No.16, 4898-4901, 2003
Synthesis, structure, and properties of the new intermetallic compounds SrPdTI2 and SrPtTI2
The title compounds have been synthesized and characterized structurally and through property measurements and electronic structure calculations. Single-crystal X-ray diffraction analyses reveal that the two compounds crystallize in an orthorhombic system, MgCuAl2 type (Cmcm, Z = 4, a = 4.486(2), 4.491(3) Angstrom, b = 10-991(5), 10.990(6) Angstrom, c = 8.154(1), 8.140(4) Angstrom for SrPdTI2, and SrPtTI2, respectively). The structure can be directly derived from that of hexagonal SrTI2 (Caln(2) 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 SrTI2 and SrPdTl2 demonstrate the effects of the conversion, with strong Pd-Tl bonding and appreciable electron transfer from Tl to Pd. Property measurements show that SrPdTl2 is metallic, as expected.