Inorganic Solid Phases

Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 (Fr(LT)) (Zr0.93Ti0.05Nb0.02PbO3 rt, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): Zr0.93Ti0.05Nb0.02PbO3 rt
  • Structure Class(es):
  • Classification by Properties: ferroelectric FE, nonmetal
  • Mineral Name(s):
  • Pearson Symbol: hR30
  • Space Group: 161
  • Phase Prototype: LiNbO3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Intense Pulsed Neutron Source (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement, RP = 0.0346; wRP = 0.0518
  • Sample Detail(s): atomic emission spectroscopy; Nb0.4O60.1Pb19.8Ti0.9Zr18.8; trace amounts of ZrO2, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Zr0.93Ti0.05Nb0.02PbO3
  • Alphabetic Formula: Nb0.02O3PbTi0.05Zr0.93
  • Published Formula: Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 (Fr(LT))
  • Refined Formula: Nb0.02O3PbTi0.05Zr0.93
  • Wyckoff Sequence: 161,ba2
  • Z Formula Units: 6
  • Density: ρ = 8.06 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]
2U12 [nm2]
2U13 [nm2]
2U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1523115

  • 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

    Citation copied