Structures of uranyl peroxide hydrates: A first-principles study of studtite and metastudtite

摘要

The structures of the only known minerals containing peroxide, namely studtite [(UO _2)O _2(H _2O) _4] and metastudtite [(UO _2)O _2(H _2O) _2], have been investigated using density functional theory. The structure of metastudtite crystallizing in the orthorhombic space group Pnma (Z = 4) is reported for the first time at the atomic level and the computed lattice parameters, a = 8.45, b = 8.72, c = 6.75 ?, demonstrate that the unit cell of metastudtite is larger than previously reported dimensions (Z = 2) derived from experimental X-ray powder diffraction data.