Inorganic Solid Phases

[Na1−x(D3O)x−y(D2O)y]Fe3−y[(SO4)2(OD)6−4y(D2O)4y], Na:Fe:S= 0.82:2.93:2 (Na0.82[D3O]0.11Fe2.93[SO4]2[OD]5.72[D2O]0.35) Crystal Structure

General Information

  • Phase Label(s): Na0.82[D3O]0.11Fe2.93[SO4]2[OD]5.72[D2O]0.35
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS40
  • Space Group: 12
  • Phase Prototype: (Na0.66[H3O]0.18[H2O]0.16)Fe2.84[SO4]2[OH]2([OH]0.84[H2O]0.16)4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Australia, Clayton, Australian Synchrotron (determination of structural parameters), X-rays, synchrotron; λ = 0.0953421 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide-D, sulfate, hydrate-D
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement, RP = 0.0231; wRP = 0.0354
  • Sample Detail(s): jarosite sample from synthetic, sample prepared from Na2SO4, Fe2[SO4]3[H2O]9, inductive coupled plasma method; Na/Fe/S ratio 0.82/2.93/2, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.82[D3O]0.11Fe2.93[SO4]2[OD]5.72[D2O]0.35
  • Alphabetic Formula: [D2O]0.35[D3O]0.11Fe2.93Na0.82[OD]5.72[SO4]2
  • Published Formula: [Na1−x(D3O)x−y(D2O)y]Fe3−y[(SO4)2(OD)6−4y(D2O)4y], Na:Fe:S= 0.82:2.93:2
  • Refined Formula: D6.60Fe2.77Na0.70O14.30S2
  • Wyckoff Sequence: 12,j2i4fca
  • Z Formula Units: 2
  • Density: ρ = 3.11 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_1227049

  • 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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