Crystal Lattice Structures: Creation Date:  3 Dec 2002 Last Modified: 21 Oct 2004

# The BiI3 (D05) Structure

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• Strukturbericht gives the coordinates in terms of the length of the rhombohedral vector, arhomb, and the angle between the vectors, θ. It is convenient to express the lattice coordinates in terms of the lattice parameters a and c of the corresponding hexagonal lattice. The conversion is:

 c/a = [3/2 (1 + 2 cosθ)/(1 - cosθ)]½ a = 3 arhomb [3 + (c/a)2]-½

• Prototype: BiI3
• Pearson Symbol: hR8
• Strukturbericht Designation: D05
• Space Group: R3 (Cartesian and lattice coordinate listings available)
• Number: 148
• Reference: Strukturbericht, Vol II, p. 25.
• Primitive Vectors:  A1 = 3-½ a Y + 1/3 c Z A2 = - ½ a X - 12-½ a Y + 1/3 c Z A3 = + ½ a X - 12-½ a Y + 1/3 c Z
• Basis Vectors:  B1 = + x1 A1 + x1 A2 + x1 A3 = + x1 c Z (Bi) (2c) B2 = - x1 A1 - x1 A2 - x1 A3 = - x1 c Z (Bi) (2c) B3 = + x2 A1 + y2 A2 + z2 A3 = + ½ (z2 - y2) a X + 3-½ (2 x2 - y2 - z2) a Y + 1/3 (x2 + y2 + z2) c Z (I) (6f) B4 = + z2 A1 + x2 A2 + y2 A3 = + ½ (y2 - x2) a X + 3-½ (2 z2 - x2 - y2) a Y + 1/3 (x2 + y2 + z2) c Z (I) (6f) B5 = + y2 A1 + z2 A2 + x2 A3 = + ½ (x2 - z2) a X + 3-½ (2 y2 - z2 - x2) a Y + 1/3 (x2 + y2 + z2) c Z (I) (6f) B6 = - x2 A1 - y2 A2 - z2 A3 = + ½ (y2 - z2) a X - 3-½ (2 x2 - y2 - z2) a Y - 1/3 (x2 + y2 + z2) c Z (I) (6f) B7 = - z2 A1 - x2 A2 - y2 A3 = + ½ (x2 - y2) a X - 3-½ (2 z2 - x2 - y2) a Y - 1/3 (x2 + y2 + z2) c Z (I) (6f) B8 = - y2 A1 - z2 A2 - x2 A3 = + ½ (z2 - x2) a X - 3-½ (2 y2 - z2 - x2) a Y - 1/3 (x2 + y2 + z2) c Z (I) (6f)

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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).