• Formula : LiClO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.6447
    b = 6.8512
    c = 4.8254
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 136
  • Band gap = 6.3338 eV
    Direct Gap = 6.366 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystals from Concentrated Glyme Mixtures. The Single-Crystal Structure of LiClO4,
    Inorganic Chemistry 42, 4522 (2003)

Band structure with spin-orbit coupling