Electronic structure and lattice anisotropy of

Band theoretical results are presented on cadmium uranate, based on computations within the density functional theory. For isotropic volume change the bulk modulus amounts to 166 GPa but larger values are found for anisotropic compression along the crystal axes with highest magnitude, B aniso b -axis = 423 GPa along O–U–O, within which the strongest bonding is found. This leads to propose a major role for uranyl cation as a building block of the system, formulated as Cd ( UO 2 ) O 2 .