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

The Anatase (C5) 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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• 18 Feb 2007: The previous version of this file had a rather unique choice of origin. We've redone the entire setup with coordinates that share the same origin as the Wyckoff positions of the second setting of space group 141. In addition, we've gone to an newer, and original, source for the reference.
• Note that z(space group 141 setting 2) = z(space group 141 setting 1) - 1/8.

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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
• Reference: Horn et al., Z. f. Kristallographie 136, 273-281 (1972) [at 25°C].
• Primitive Vectors:

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

• Basis Vectors:

  B1	=	- 1/8 A1 + 5/8 A2 + 1/4 A3	=	+ 3/4 a Y + 1/8 c Z	(4a)	(Ti)
  B2	=	+ 1/8 A1 + 3/8 A2 + 3/4 A3	=	+ 1/2 a X + 3/4 a Y + 3/8 c Z	(4a)	(Ti)
  B3	=	- z A1 + (1/4 - z) A2 + 2 z A3	=	+ 1/4 a Y + z c Z	(8e)	(O)
  B4	=	- (1/4 + z) A1 + (1/2 - z) A2 + (1/2 + 2 z) A3	=	+ 3/4 a Y + (1/4 + z) c Z	(8e)	(O)
  B5	=	+ z A1 - (1/4 - z) A2 + (1 - 2 z) A3	=	+ 1/2 a X + 1/4 a Y + (1/2 - z) c Z	(8e)	(O)
  B6	=	+ (1/4 + z) A1 + (1/2 + z) A2 + (1/2 - 2 z) A3	=	+ 1/2 a X + 3/4 a Y + (1/4 - z) 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).