Inorganic Solid Phases

K2(K0.41,(H2O)0.59)6Na3.98(H3O+)0.78X+0.68Fe2+0.05Fe3+6O2(SO4)12·11.91H2O (H0.68[H3O]0.78K4.46Na3.98Fe6.05[SO4]12O2[H2O]15.45) Crystal Structure

General Information

  • Phase Label(s): H0.68[H3O]0.78K4.46Na3.98Fe6.05[SO4]12O2[H2O]15.45
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP116
  • Space Group: 143
  • Phase Prototype: H0.68K2(K0.41[H2O]0.59)6Na3.98[H3O]0.78Fe6.05[SO4]12O2[H2O]11.91
  • Measurement Detail(s): precession and Weissenberg photographs (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 2542 reflections; I > 2σ(I), R = 0.086
  • Sample Detail(s): sample prepared from K2SO4, Na2SO4[H2O]10, Fe2[SO4]3[H2O], single crystal (determination of cell parameters), single crystal, 0.10×0.10×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.68K4.46Na3.98[H3O]0.78Fe6.05[SO4]12O2[H2O]15.45
  • Alphabetic Formula: Fe6.05H0.68[H2O]15.45[H3O]0.78K4.46Na3.98O2[SO4]12
  • Published Formula: K2(K0.41,(H2O)0.59)6Na3.98(H3O+)0.78X+0.68Fe2+0.05Fe3+6O2(SO4)12·11.91H2O
  • Refined Formula: Fe6.05H33.12K4.46Na3.98O66.17S12
  • Wyckoff Sequence: 143,d35c3b4a4
  • Z Formula Units: 1
  • Density: ρ = 2.38 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_2042292

  • 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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