Inorganic Solid Phases

Na0.35(H3O)0.65Fe2.99(SO4)2(OH)6 (NaFe3[SO4]2[OH]6) Crystal Structure

General Information

  • Phase Label(s): NaFe3[SO4]2[OH]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): natrojarosite
  • Pearson Symbol: hR60
  • Space Group: 166
  • Phase Prototype: KAl3[SO4]2[OH]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; PANalytical X'Pert MPD (determination of structural parameters), X-rays, Co Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined; composition dependence studied, Rietveld refinement, RP = 0.03131; wRP = 0.04356
  • Sample Detail(s): sample prepared from Na2SO4, Fe2[SO4]3[H2O]5, inductive coupled plasma method; Na0.35[H3O]0.65Fe2.99[SO4]2[OH]6, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.35[H3O]0.65Fe3[SO4]2[OH]6
  • Alphabetic Formula: Fe3[H3O]0.65Na0.35[OH]6[SO4]2
  • Published Formula: Na0.35(H3O)0.65Fe2.99(SO4)2(OH)6
  • Refined Formula: Fe3H7.95Na0.35O14.65S2
  • Wyckoff Sequence: 166,h2ec2b
  • Z Formula Units: 3
  • Density: ρ = 3.05 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_1221318

  • 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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