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

The BiI₃ (D0₅) Structure

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.
• visualize the structure (Uses the JMOL Applet)

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• Strukturbericht gives the coordinates in terms of the length of the rhombohedral vector, a_rhomb, 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

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• 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: Strukturbericht Symbol Pearson Symbol Space Group Prototype

This is a mirror of an old page created at the Naval Research Laboratory Center for Computational Materials Science The 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).