• Formula : LiRe(OF2)2
  • Space Group : P-42_1m (113)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.727
    b = 4.727
    c = 8.88
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 3.3117 eV
    Direct Gap = 3.315 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lewis Acid Behavior of ReO2F3: Synthesis of (ReO2F3)\\infty, ReO2F4-, Re2O4F7-, Re3O6F10-, and ReO2F3(CH3CN) and Study by NMR Spectroscopy, Raman Spectroscopy, and Density Functional Theory Calculations; and X-ray Structures of [Li][ReO2F4], [K][Re2O4F7], [K][Re2O4F7].2ReO2F3, [Cs][Re3O6F10], and ReO3F(CH3CN)2.CH3CN,
    Inorganic Chemistry 38, 2340 (1999)

Band structure with spin-orbit coupling