One-dimensional uranium–organic coordination polymers: crystal and electronic structures of uranyl-diacetohydroxamate

The structure of the uranyl-diacetohydroxamate compound, UO(2)(C(2)NO(2)H(4))(2), was elucidated using a combination of single crystal X-ray diffraction measurements and all-electron scalar relativistic density functional calculations. This polymeric compound crystallizes in the C2/c space group (IT No. 15; a = 12.8386(13) Å, b = 7.5661(7) Å, c = 8.9299(9) Å, β = 103.185(2) °; Z = 4), with main-chain repeating units featuring a bidentate structure analogous to that frequently found for d-block as well as lanthanide metal ions. Density functional analysis reveals that this compound is a semiconductor, with a direct band gap of 1.1 eV.