Crystal Lattice Structures:	Creation Date: 26 Aug 2002
	Last Modified: 21 Oct 2004

The Zircon (ZrSiO₄) 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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• Data for this structure is taken from Robinson, as found in the American Mineralogist Crystal Structure Database,.
• We've filed this under quartz since the Si atoms have the same type of Si-O bonding.

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• Prototype: ZrSiO₄
• Pearson Symbol: tI24
• Space Group: I4₁/amd (Cartesian and lattice coordinate listings available)
• Number: 141
• Reference: Robinson, Gibbs, and Ribbe, American Mineralogist 56, 782-790 (1971).
• 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 + ¼ A3	=	- ¼ a Y + 1/8 c Z	(Zr)	(2a)
  B2	=	+ 1/8 A1 + 3/8 A2 - ¼ A3	=	+ ¼ a Y - 1/8 c Z	(Zr)	(2a)
  B3	=	- 3/8 A1 - 1/8 A2 - ¼ A3	=	- ½ a X - ¼ a Y - 1/8 c Z	(Si)	(2b)
  B4	=	+ 3/8 A1 + 1/8 A2 + ¼ A3	=	+ ½ a X + ¼ a Y + 1/8 c Z	(Si)	(2b)
  B5	=	- z A1 + ( y - z ) A2 + 2 z A3	=	+ y a Y + z c Z	(O)	(16h)
  B6	=	- z A1 + ( ½ - y - z ) A2 + 2 z A3	=	+ ( ½ - y ) a Y + z c Z	(O)	(16h)
  B7	=	- ( y + z ) A1 + ( ½ - z ) A2 + ( 2 z - ½ ) A3	=	- ( ¼ + y ) a X + ¼ a Y + ( z - ¼ ) c Z	(O)	(16h)
  B8	=	+ ( ½ + y - z ) A1 + ( ½ - z ) A2 + ( 2 z - ½ ) A3	=	+ ( ¼ + y ) a X + ¼ a Y + ( z - ¼ ) c Z	(O)	(16h)
  B9	=	+ z A1 - ( y - z ) A2 - 2 z A3	=	- y a Y - z c Z	(O)	(16h)
  B10	=	+ z A1 - ( ½ - y - z ) A2 - 2 z A3	=	- ( ½ - y ) a Y - z c Z	(O)	(16h)
  B11	=	+ ( y + z ) A1 - ( ½ - z ) A2 - ( 2 z - ½ ) A3	=	+ ( ¼ + y ) a X - ¼ a Y - ( z - ¼ ) c Z	(O)	(16h)
  B12	=	- ( ½ + y - z ) A1 - ( ½ - z ) A2 - ( 2 z - ½ ) A3	=	- ( ¼ + y ) a X - ¼ a Y - ( z - ¼ ) c Z	(O)	(16h)

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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).