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OsO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Os4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.97 Å) and four longer (2.02 Å) Os–O bond length. O2- is bonded in a trigonal planar geometry to three equivalent Os4+ atoms.
OsO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Os–O bond lengths are 2.02 Å. O2- is bonded in a trigonal planar geometry to three equivalent Os4+ atoms.
This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon band structures of bulk OsO₂ and RuO₂. The files include data from initial electronic structure and phonon calculations performed with Hubbard-U correction (i.e., Antiferromagnetic, AFM) and without Hubbard-U correction (i.e., Non-magnetic, NM). The electronic structure calculations are provided both with and without spin-orbit coupling (SOC). The computed electronic properties are compared with existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS.