Inorganic Solid Phases

PbTiO3 (TiPbO3 rt, T = 673 K) Crystal Structure

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General Information

  • Phase Label(s): TiPbO3 rt
  • Structure Class(es): perovskite
  • Classification by Properties: ferroelectric FE, nonmetal, piezoelectric, pyroelectric
  • Mineral Name(s): macedonite
  • Pearson Symbol: tP5
  • Space Group: 99
  • Phase Prototype: BaTiO3
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Rigaku AFC7R (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 673 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, full-matrix least-squares refinement; 14 variables; 432 reflections; F > 3σ(F), R = 0.0484; wR = 0.0493
  • Sample Detail(s): single crystal (determination of cell parameters), single crystal, 0.140 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: TiPbO3
  • Alphabetic Formula: O3PbTi
  • Published Formula: PbTiO3
  • Refined Formula: O3PbTi
  • Wyckoff Sequence: 99,cba2
  • Z Formula Units: 1
  • Density: ρ = 7.99 Mg·m−3
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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_1144698

  • 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)

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