Inorganic Solid Phases

Zr3FeO0.4D6.5 (Zr3FeO0.33D6.06) Crystal Structure

General Information

  • Phase Label(s): Zr3FeO0.33D6.06
  • Structure Class(es):
  • Classification by Properties: metal
  • Mineral Name(s):
  • Pearson Symbol: oS48
  • Space Group: 63
  • Phase Prototype: Zr3FeO0.33H6.06
  • Measurement Detail(s): automatic diffractometer; Switzerland, Villigen, Paul Scherrer Institute, Laboratory for Neutron Scattering, SINQ, HRPT (determination of structural parameters), neutrons; λ = 0.1494 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): deuteride, oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, wRP = 0.144; RB = 0.0451
  • Sample Detail(s): sample prepared from Zr3CoO0.4, D2, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Zr3FeO0.33D6.06
  • Alphabetic Formula: D6.06FeO0.33Zr3
  • Published Formula: Zr3FeO0.4D6.5
  • Refined Formula: D6.06FeO0.33Zr3
  • Wyckoff Sequence: 63,f4c3a
  • Z Formula Units: 4
  • Density: ρ = 5.95 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_1908133

  • 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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