Crystal Lattice Structures:	Creation Date: 28 Dec 2002
	Last Modified: 21 Oct 2004

The βCu₃Ti (D0_a) 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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• Since Pearson's Handbook does not give coordinates for the basis vectors of βCu₃Ti we used Cu₃Sb, which has the same structure, to draw the figures.
  
  
• Removing the Cu-II atoms on the (4f) sites transforms this to the CuTe structure.
  
  
• Note that there is an inversion center at

  ¼ A₁ + ¼ A₂ = ¼ a X + ¼ b Y

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• Prototype: Cu₃Ti (β)
• Pearson Symbol: oP8
• Strukturbericht Designation: D0_a
• Space Group: Pmmn (Cartesian and lattice coordinate listings available)
• Number: 59
• Reference: Pearson's Handbook, Vol. III, pp. 2981 (Cu₃Sb) and 3021 (βCu₃Ti)
• Primitive Vectors:

  A1	=	a X
  A2	=	b Y
  A3	=	c Z

• Basis Vectors:

  B1	=	+ z1 A3	=	+ z1 c Z	(2a)	(Ti)
  B2	=	½ A1 + ½ A2 - z1 A3	=	½ a X + ½ Y - z1 c Z	(2a)	(Ti)
  B3	=	½ A2 + z2 A3	=	½ Y + z2 c Z	(2b)	(Cu-I)
  B4	=	½ A1 - z2 A3	=	½ X - z2 c Z	(2b)	(Cu-I)
  B5	=	+ x2 A1 + z2 A3	=	+ x2 a X + z2 c Z	(4f)	(Cu-II)
  B6	=	- x2 A1 + z2 A3	=	- x2 a X + z2 c Z	(4f)	(Cu-II)
  B7	=	+ (½ + x2) A1 + ½ A2 - z2 A3	=	+ (½ + x2) a X + ½ b Z - z2 c Z	(4f)	(Cu-II)
  B8	=	+ (½ - x2) A1 + ½ A2 - z2 A3	=	+ (½ - x2) a X + ½ b Z - z2 c Z	(4f)	(Cu-II)

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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).