The Calcite (CaCO₃) Structure

Last modified 5 April 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.

Thanks to Mohammed Lachhab for finding this structure in Slater's book, Symmetry and Energy Bands in Crystals. You can also see this structure in the Mineral Crystal Structures database.

• Prototype: CaCO₃
• Pearson Symbol: hR10
• Space Group: R(-3)c (Cartesian and lattice coordinate listings available)
• Number: 167
• Primitive Vectors:
  • A₁ = a X + c Z
  • A₂ = - ½ a X + ½ 3^½ a Y + c Z
  • A₃ = - ½ a X - ½ 3^½ a Y + c Z
• Basis Vectors:
  
  In Wyckoff notation,
  • The Calcium atoms are on the (2b) sites
  • The Carbon atoms are on the (2a) sites
  • The Oxygen atoms are on the (6e) sites
  
  
  
  • B ₁ = 0 (Ca)
  • B ₂ = ½ (A₁ + A₂ + A₃) = 3/2 c Z (Ca)
  • B ₃ = ¼ (A₁ + A₂ + A₃) = 3/4 c Z (C)
  • B ₄ = ¾ (A₁ + A₂ + A₃) = 9/4 c Z (C)
  • B ₅ = + x A₁ + (½-x) A₂ + ¼ A₃ = - 3/8 (1 - 4 x) a X + 3^½/8 (1 - 4 x) a Y + 3/4 c Z (O)
  • B ₆ = + (½-x) A₁ + ¼ A₂ + x A₃ = + 3/8 (1 - 4 x) a X + 3^½/8 (1 - 4 x) a Y + 3/4 c Z (O)
  • B ₇ = + ¼ A₁ + x A₂ + (½-x) A₃ = - 3^½/8 (1 - 4 x) a Y + 3/4 c Z (O)
  • B ₈ = - x A₁ + (½+x) A₂ + ¾ A₃ = - 1/8 (5 + 12 x) a X - 3^½/8 (1 - 4 x) a Y + 5/4 c Z (O)
  • B ₉ = + (½+x) A₁ + ¾ A₂ - x A₃ = + 1/8 (1 + 12 x) a X + 3^½/8 (3 + 4 x) a Y + 5/4 c Z (O)
  • B₁₀ = + ¾ A₁ - x A₂ + (½+x) A₃ = ½ a X - 3^½/4 (1 + 4 x) a Y + 5/4 c Z (O)

See these vectors in a better notation.

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