• Formula : SbCl(OF3)2
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.1935
    b = 5.6817
    c = 10.225
    α = 90.0
    β = 134.68
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 132
  • Band gap = 2.0676 eV
    Direct Gap = 2.082 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Behavior of BrO3F and ClO3F Toward Strong Lewis Acids and the Characterization of [XO2][SbF6] (X = Cl, Br) by Single Crystal X-ray Diffraction, Raman Spectroscopy, and Computational Methods,
    Inorganic Chemistry 47, 8343 (2008)

Band structure with spin-orbit coupling