Inorganic Solid Phases

(NH4)3Fe(SO4)3 (K0.4[NH4]2.6Fe0.9Al0.1[SO4]3) Crystal Structure

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General Information

  • Phase Label(s): K0.4[NH4]2.6Fe0.9Al0.1[SO4]3
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): pyracmonite
  • Pearson Symbol: hR114
  • Space Group: 161
  • Phase Prototype: Cs3Yb[SO4]3
  • Measurement Detail(s): diffractometer (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 = 294 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 76 variables; 1064 reflections, R = 0.039; wR = 0.101
  • Sample Detail(s): pyracmonite sample from Italy, Aeolian Islands, Vulcano, La Fossa Crater, energy-dispersive X-ray analysis; [NH4]2.74K0.23(Fe0.94Al0.04)S3.02O12, single crystal (determination of cell parameters), single crystal, 0.02×0.02×0.12 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.4[NH4]2.6Fe0.9Al0.1[SO4]3
  • Alphabetic Formula: Al0.1Fe0.9K0.4[NH4]2.6[SO4]3
  • Published Formula: (NH4)3Fe(SO4)3
  • Refined Formula: Al0.11Fe0.89H10.40K0.40N2.60O12S3
  • Wyckoff Sequence: 161,b6a
  • Z Formula Units: 6
  • Density: ρ = 2.25 Mg·m−3
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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_1225071

  • 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)

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