Abstract
The structure of the high temperature polymorph of Bi2MoO6 has been determined by Rietveld powder refinement of high-resolution neutron diffraction data from the H1A diffractometer at the Brookhaven HFBR (high flux beam reactor). The cation distribution forms a fluorite-related supercell with infinite channels of bismuth polyhedra surrounded by molybdenum tetrahedra, in agreement with previously proposed models. The structure is refined in the monoclinic space group P 21/c to Rwp = 0.134 and R1 = 0.084 (Rexp = 0.024) from 2559 reflections: a = 17.2627(1) A, b = 22.4296(2) A, c = 5.58489(5) A, β = 90.4974(6)°, Z = 16. Bond valence sums and site potentials have been calculated which reveal evidence for significant charge transfer in this structure. The relationship of this phase to other catalytically-active bismuth molybdates is discussed.
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