Crystal Lattice Structures: Creation Date: 20 April 2002 Last Modified: 21 Oct 2004

# The Buckled Hexagonal Graphite Crystal Structure

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• This is a part of a revised version of the original graphite structure phase. We have preserved the old graphite structure page here.
• According to Wyckoff, hexagonal graphite may be either flat, space group P63/mmc (#194) or buckled, spage group P63mc (#186). If it is buckled, the buckling parameter is small, less than 1/20 of the ``c'' parameter of the hexagonal unit cell.
• We will assign the A9 Strukturbericht Designation to the unbuckled structure, which is located here.
• Experimentally, a Rhombohedral (R3m) graphite structure is also observed.
• Without loss of generality we take z1 = 0
• In the pictures above we give z2 the exaggerated value of 0.1
• When z2 = 0 this structure is equivalent to unbuckled (A9) hexagonal graphite.

• Prototype: C (graphite)
• Pearson Symbol: hP4
• Space Group: P63mc (Cartesian and lattice coordinate listings available)
• Number: 186
• Reference: Wyckoff Vol I, p 26.
• Primitive Vectors:  A1 = ½ a X - ½ 3½ a Y A2 = ½ a X + ½ 3½ a Y A3 = c Z
• Basis Vectors:  B1 = z1 A3 = z1 c Z (2a) B2 = (½ + z1) A3 = (½ + z1) c Z (2a) B3 = 1/3 A1 + 2/3 A2 + z2 A3 = ½ a X + 12-½ a Y + z2 c Z (2b) B4 = 2/3 A1 + 1/3 A2 + (½ + z2) A3 = ½ a X - 12-½ a Y + (½ + z2) c Z (2b)

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 Structures indexed by: This is a mirror of an old page created at theNaval Research LaboratoryCenter for Computational Materials ScienceThe maintained successor is hosted at http://www.aflowlib.org/CrystalDatabase/ and published as M. Mehl et al., Comput. Mater. Sci. 136 (Supp.), S1-S828 (2017).