The Pyrite (C2) Structure

Last modified 5 July 2001

You can now

• see the structure from several perspectives;
• examine the structure with an external viewer; or
• download the coordinates of the atoms in these pictures in XYZ format.

• Prototype: FeS₂
• Pearson Symbol: cP12
• Strukturbericht Designation: C2
• Space Group: Pa(-3) (Cartesian and lattice coordinate listings available)
• Number: 205
• Other Elements with this Structure: AuSb₂, CaC₂, CoS₂, MnS₂, NiS₂, NiSe₂, OsS₂, OsTe₂, PdAs₂, PtAs₂, PtBi₂, RhSe₂, RuS₂
• Primitive Vectors:
  • A₁ = a X
  • A₂ = a Y
  • A₃ = a Z
• Basis Vector:
  • B₁ = 0   (Fe)
  • B₂ = ½ A₂ + ½ A₃ = ½ a Y + ½ a Z   (Fe)
  • B₃ = ½ A₁ + ½ A₃ = ½ a X + ½ a Z   (Fe)
  • B₄ = ½ A₁ + ½ A₂ = ½ a X + ½ a Y   (Fe)
  • B₅ = u A₁ + u A₂ + u A₃ = u a X + u a Y + u a Z   (S)
  • B₆ = -u A₁ - u A₂ - u A₃ = -u a X - u a Y - u a Z   (S)
  • B₇ = (½ + u) A₁ + (½ - u) A₂ - u A₃ = (½ + u) a X + (½ - u) a Y - u a Z   (S)
  • B₈ = -(½ + u) A₁ - (½ - u) A₂ + u A₃ = -(½ + u) a X - (½ - u) a Y + u a Z   (S)
  • B₉ = -u A₁ + (½ + u) A₂ + (½ - u) A₃ = -u a X + (½ - u) a Y + (½ - u) a Z   (S)
  • B₁₀ = u A₁ - (½ + u) A₂ - (½ - u) A₃ = u a X - (½ - u) a Y - (½ - u) a Z   (S)
  • B₁₁ = (½ - u) A₁ - u A₂ + (½ + u) A₃ = (½ - u) a X - u a Z + (½ + u) a Z   (S)
  • B₁₂ = -(½ - u) A₁ + u A₂ - (½ + u) A₃ = -(½ - u) a X + u a Z - (½ + u) a Z   (S)

See these vectors in a better notation.

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