Crystal Lattice Structures:	Creation Date: 20 Jan 2003
	Last Modified: 21 Oct 2004

The Baddeleyite (C43) 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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• Prototype: ZrO₂
• Pearson Symbol: mP12
• Strukturbericht Designation: C43
• Space Group: P2₁/c (Cartesian and lattice coordinate listings available)
• Number: 14
• Reference: Wyckoff, Vol. I, p. 244
• Other compounds with this structure: HfO₂
• Primitive Vectors:

  A1	=	a X
  A2	=	b Y
  A3	=	c cos(β) X + c sin(β) Z

• Basis Vectors:

  B1	=	+ x1A1 + y1A2 + z1A3	=	+ [x1 a + z1 c cos(β)]X + y1 bY + z1 c sin(β)Z	(Zr)	(4e)
  B2	=	+ x1A1 + (½ - y1)A2 + (½ + z1)A3	=	+ [x1 a + (½ + z1) c cos(β)]X + (½ - y1) bY + (½ + z1) c sin(β)Z	(Zr)	(4e)
  B3	=	- x1A1 - y1A2 - z1A3	=	- [x1 a + z1 c cos(β)]X - y1b Y - z1 c sin(β)Z	(Zr)	(4e)
  B4	=	- x1A1 + (½ + y1)A2 + (½ - z1)A3	=	- [x1 a - (½ - z1) c cos(β)]X + (½ + y1) bY + (½ - z1) c sin(β)Z	(Zr)	(4e)
  B5	=	+ x2A1 + y2A2 + z2A3	=	+ [x2 a + z2 c cos(β)]X + y2 bY + z2 c sin(β)Z	(O-I)	(4e)
  B6	=	+ x2A1 + (½ - y2)A2 + (½ + z2)A3	=	+ [x2 a + (½ + z2) c cos(β)]X + (½ - y2) bY + (½ + z2) c sin(β)Z	(O-I)	(4e)
  B7	=	- x2A1 - y2A2 - z2A3	=	- [x2 a + z2 c cos(β)]X - y2b Y - z2 c sin(β)Z	(O-I)	(4e)
  B8	=	- x2A1 + (½ + y2)A2 + (½ - z2)A3	=	- [x2 a - (½ - z2) c cos(β)]X + (½ + y2) bY + (½ - z2) c sin(β)Z	(O-I)	(4e)
  B9	=	+ x3A1 + y3A2 + z3A3	=	+ [x3 a + z3 c cos(β)]X + y3 bY + z3 c sin(β)Z	(O-II)	(4e)
  B10	=	+ x3A1 + (½ - y3)A2 + (½ + z3)A3	=	+ [x3 a + (½ + z3) c cos(β)]X + (½ - y3) bY + (½ + z3) c sin(β)Z	(O-II)	(4e)
  B11	=	- x3A1 - y3A2 - z3A3	=	- [x3 a + z3 c cos(β)]X - y3b Y - z3 c sin(β)Z	(O-II)	(4e)
  B12	=	- x3A1 + (½ + y3)A2 + (½ - z3)A3	=	- [x3 a - (½ - z3) c cos(β)]X + (½ + y3) bY + (½ - z3) c sin(β)Z	(O-II)	(4e)

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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).