Inorganic Solid Phases

Pb(Fe0.5Ti0.5)O2.5F0.5 (Ti0.5Fe0.5PbO2.5F0.5) Crystal Structure

General Information

  • Phase Label(s): Ti0.5Fe0.5PbO2.5F0.5
  • Structure Class(es): perovskite
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP5
  • Space Group: 99
  • Phase Prototype: BaTiO3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Canada, Ontario, Chalk River Laboratories, NRU reactor, DUALSPEC C2 (determination of structural parameters), neutrons; λ = 0.133008 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement, wRP = 0.172
  • Sample Detail(s): sample prepared from PbF2, PbO, Fe2O3 (hematite), TiO2 rutile, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ti0.5Fe0.5PbO2.5F0.5
  • Alphabetic Formula: F0.5Fe0.5O2.5PbTi0.5
  • Published Formula: Pb(Fe0.5Ti0.5)O2.5F0.5
  • Refined Formula: F0.50Fe0.50O2.50PbTi0.50
  • Wyckoff Sequence: 99,cba2
  • Z Formula Units: 1
  • Density: ρ = 8.13 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1820003

  • 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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