Crystal Lattice Structures:	Creation Date:  2 Jan 2003
	Last Modified: 12 Jun 2006

The Tetragonal PZT 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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• This is a tetragonal ferroelectric distortion of the Perovskite structure. In PbZr_xTi_1-xO₃ (aka PZT) it is found for x < 0.52.
• Without lose of generality we can take any on of the z_i to be zero. To create the pictures we took z₁ to be zero, placing the Pb atom at the origin.
• The previous version of this page had the sign of the transition to the tetragonal phase wrong. Thanks to those who pointed it out.
• To recover the cubic perovskite structure, take
  • c = a
  • z₁ = 0
  • z₂ = ½
  • z₃ = 0
  • z₄ = ½

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• Prototype: PbZr_xTi_1-xO₃
• Pearson Symbol: tP5
• Space Group: P4mm (Cartesian and lattice coordinate listings available)
• Number: 99
• Reference: B. Noheda et al., Phys. Rev. B 61, 8687 (2000).
• Primitive Vectors:

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

• Basis Vectors:

  B1	=	z1 A3	=	z1 c Z	(Pb)	(1a)
  B2	=	½ A1 + ½ A2 + z2 A3	=	½ a X + ½ a Y + z2 c Z	(Zr)	(1b)
  B3	=	½ A1 + ½ A2 + z3 A3	=	½ a X + ½ a Y + z3 c Z	(O-I)	(1b)
  B4	=	½ A1 + z4 A3	=	½ a X + z4 c Z	(O-II)	(2c)
  B5	=	½ A2 + z4 A3	=	½ a Y + z4 c Z	(O-II)	(2c)

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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).