SYNTHESIS, CRYSTAL-STRUCTURE, ELECTRONIC-STRUCTURE, AND MAGNETIC-PROPERTIES OF IN2THBR6

In2ThBr6, a reduced indium bromide containing univalent indium and tet ravalent thorium, is synthesized from indium tribromide, thorium tetra bromide, and elemental indium at moderate temperatures. The monoclinic crystal structure, determined via Rietveld refinement of high-precisi on X-ray powder diffractometerer data (a = 879.12(1) pm, b = 1467.00(2 ) pm, c = 904.64(1) pm, beta = 91.153(1)degrees; C2/c; Z = 4), is buil t up from three-dimensionally interconnected ThBr84- bisdisphenoids an d InBr98- monocapped cubes, the latter polyhedra being significantly d istorted. The analysis of the chemical bonding of In2ThBr6, as well as the explanation of the novel compound's weak paramagnetic susceptibil ity (direct van Vleck type), is based on abinitio all-electron scalar- relativistic band structure calculations.