Inorganic Solid Phases

Ti2Zr2Fe2O0.5D5.8 (Zr2Ti2Fe2O0.25D7.2) Crystal Structure

General Information

  • Phase Label(s): Zr2Ti2Fe2O0.25D7.2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF472
  • Space Group: 227
  • Phase Prototype: Zr2Ti2Fe2O0.25H7.2
  • Measurement Detail(s): automatic diffractometer; Sweden, Studsvik Neutron Research Laboratory (determination of structural parameters), neutrons; λ = 0.147 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): deuteride, oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, RP = 0.0324; wRP = 0.0249
  • Sample Detail(s): sample prepared from Ti2Zr2Fe2O0.5, D2, volumetry; D content analyzed, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Zr2Ti2Fe2O0.5D5.8
  • Alphabetic Formula: D5.8Fe2O0.5Ti2Zr2
  • Published Formula: Ti2Zr2Fe2O0.5D5.8
  • Refined Formula: D5.82Fe2O0.54Ti1.99Zr2.01
  • Wyckoff Sequence: 227,igfe3dca
  • Z Formula Units: 16
  • Density: ρ = 5.85 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1717369

  • 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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