Inorganic Solid Phases

Fe(OH0.86D0.14)2, Fe(OH0.86,OD0.14)2 (Fe[OH]1.72[OD]0.28, T = 150 K) Crystal Structure

General Information

  • Phase Label(s): Fe[OH]1.72[OD]0.28
  • Structure Class(es): CdI2-PbI2 polytype
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP3
  • Space Group: 164
  • Phase Prototype: CdI2
  • Measurement Detail(s): automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, POLARIS (determination of structural parameters), neutrons, time-of-flight (determination of structural parameters), T = 150 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide-D, hydroxide
  • Interpretation Detail(s): positions of non-H atoms determined; magnetic structure determined; temperature dependence studied, Rietveld refinement, wRP = 0.016; RB = 0.0467
  • Sample Detail(s): powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Fe[OH]1.72[OD]0.28
  • Alphabetic Formula: Fe[OD]0.28[OH]1.72
  • Published Formula: Fe(OH0.86D0.14)2, Fe(OH0.86,OD0.14)2
  • Refined Formula: D0.27FeH1.73O2
  • Wyckoff Sequence: 164,da
  • Z Formula Units: 1
  • Density: ρ = 3.54 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]
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_1020258

  • 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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