Inorganic Solid Phases

KFe3(SO4)2(OD)6 (KFe3[SO4]2[OD]6, T = 400 K) Crystal Structure

General Information

  • Phase Label(s): KFe3[SO4]2[OD]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): jarosite-D R
  • Pearson Symbol: hR60
  • Space Group: 166
  • Phase Prototype: KAl3[SO4]2[OH]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. New Mexico, Los Alamos Neutron Science Center, Manuel Lujan Neutron Scattering Facility, HIPPO (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 400 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide-D, sulfate
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement, RP = 0.0088; wRP = 0.0133
  • Sample Detail(s): jarosite sample from synthetic, sample prepared from Fe[NO3]3[D2O]9, K2SO4, inductive coupled plasma method, thermogravimetry; 7.66 wt.% K, 35.0 wt.% Fe, 12.6 wt.% S, 11.7 wt.% D2O, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: KFe3[SO4]2[OD]6
  • Alphabetic Formula: Fe3K[OD]6[SO4]2
  • Published Formula: KFe3(SO4)2(OD)6
  • Refined Formula: D6Fe3KO14S2
  • Wyckoff Sequence: 166,h2ec2b
  • Z Formula Units: 3
  • Density: ρ = 3.17 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_1224960

  • 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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