Inorganic Solid Phases

(NH4)3KNa2Fe2+Fe3+(SO4)3Cl5 (KNa2[NH4]3Fe2[SO4]3Cl5) Crystal Structure

General Information

  • Phase Label(s): KNa2[NH4]3Fe2[SO4]3Cl5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): therasiaite
  • Pearson Symbol: mS124
  • Space Group: 9
  • Phase Prototype: KNa2[NH4]3Fe2[SO4]3Cl5
  • Measurement Detail(s): automatic diffractometer; 7440 (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, chloride
  • Interpretation Detail(s): positions of non-H atoms determined; absolute structure determined, least-squares refinement; 269 variables; 5574 reflections; I > 2σ(I), R = 0.0240; wR = 0.0667
  • Sample Detail(s): therasiaite sample from Italy, Aeolian Islands, Vulcano, La Fossa Crater, electron microprobe analysis; (NH4)2.68K1.32Na2.04Fe1.76Al0.12Mn0.12S2.98O11.95Cl5.05, single crystal (determination of cell parameters), single crystal, 0.03×0.05×0.05 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KNa2[NH4]3Fe2[SO4]3Cl5
  • Alphabetic Formula: Cl5Fe2K[NH4]3Na2[SO4]3
  • Published Formula: (NH4)3KNa2Fe2+Fe3+(SO4)3Cl5
  • Refined Formula: Cl5Fe2H9.02K1.75N2.25Na2O12S3
  • Wyckoff Sequence: 9,a31
  • Z Formula Units: 4
  • 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
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1235363

  • 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

    Citation copied