Inorganic Solid Phases

PbZr1−xTixO3, x= 0.48 (Zr0.5Ti0.5PbO3 rt tet, T = 13 K) Crystal Structure

General Information

  • Phase Label(s): Zr0.5Ti0.5PbO3 rt tet
  • Structure Class(es): perovskite
  • Classification by Properties: antiferroelectric AFE, ferroelastic FEL, ferroelectric FE, nonmetal, piezoelect
  • Mineral Name(s):
  • Pearson Symbol: tP5
  • Space Group: 99
  • Phase Prototype: BaTiO3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, HRPD (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 13 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied; temperature dependence studied, Rietveld refinement, multiphase; 80 variables, RP = 0.028; wRP = 0.0361
  • Sample Detail(s): amounts of rhombohedral and monoclinic phases (30.2 and 55 wt.%, respectively), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Zr0.52Ti0.48PbO3
  • Alphabetic Formula: O3PbTi0.48Zr0.52
  • Published Formula: PbZr1−xTixO3, x= 0.48
  • Refined Formula: O3PbTi0.48Zr0.52
  • Wyckoff Sequence: 99,cba2
  • Z Formula Units: 1
  • Density: ρ = 7.97 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1633243

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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