Crystal Lattice Structures:	Creation Date:  4 Dec 2001
	Last Modified: 18 Feb 2006

The Anatase (C5) Structure

The basis vectors in this file, while probably correct, have an origin that does not correspond to the Wyckoff positions for the second setting of space group 141. The corect settings are found on the new Anatase (C5) page. Hopefully this did not lead anyone astray.

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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• Thanks to Jay Sullivan for suggesting we include this structure.
• The ``x'' coordinate here has the same value as it does in Wyckoff.

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• Prototype: TiO₂ (Anatase)
• Pearson Symbol: tI12
• Strukturbericht Designation: C5
• Space Group: I4₁/amd (Cartesian and lattice coordinate listings available)
• Number: 141
• Primitive Vectors:

  A1	=	a X
  A2	=	a Y
  A3	=	½ a X + ½ a Y + ½ c Z

• Basis Vectors:

  B1	=	- 1/8 A1 - 3/8 A2 + 1/4 A3	=	- 1/4 a Y + 1/8 c Z	(4a)	(Ti)
  B2	=	+ 1/8 A1 + 3/8 A2 - 1/4 A3	=	+ 1/4 a Y - 1/8 c Z	(4a)	(Ti)
  B3	=	+ (x - 1/8) A1 + (x + 1/8) A2 + (1/4 - 2 x) A3	=	+ 1/4 a Y + (1/8 - x) c Z	(8e)	(O)
  B4	=	- (x - 1/8) A1 - (x + 1/8) A2 - (1/4 - 2 x) A3	=	- 1/4 a Y - (1/8 - x) c Z	(8e)	(O)
  B5	=	+ (1/8 + x) A1 - (1/8 - x)A2 + (3/4 - 2 x) A3	=	+ 1/2 a X + 1/4 a Y + (3/8 - x) c Z	(8e)	(O)
  B6	=	- (1/8 + x) A1 + (1/8 - x)A2 - (3/4 - 2 x) A3	=	- 1/2 a X - 1/4 a Y - (3/8 - x) c Z	(8e)	(O)

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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).