Inorganic Solid Phases

Cu6Al(SO4)(OH)12Cl·3H2O (Cu6Fe0.06Al0.94[SO4]Cl[OH]12[H2O]3) Crystal Structure

General Information

  • Phase Label(s): Cu6Fe0.06Al0.94[SO4]Cl[OH]12[H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): spangolite
  • Pearson Symbol: hP56
  • Space Group: 159
  • Phase Prototype: Cu6Al[SO4]Cl[OH]12[H2O]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Ital Structures (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate, chloride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 536 reflections, R = 0.062; wR = 0.047
  • Sample Detail(s): spangolite sample from Italy, Tuscany, Rocca di S. Silvestro, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Cu6Fe0.15Al0.85[SO4]Cl0.6[OH]12.4[H2O]3.4
  • Alphabetic Formula: Al0.85Cl0.6Cu6Fe0.15[H2O]3.4[OH]12.4[SO4]
  • Published Formula: Cu6Al(SO4)(OH)12Cl·3H2O
  • Refined Formula: Al0.85Cl0.64Cu6Fe0.15H19.09O19.73S
  • Wyckoff Sequence: 159,c8b4a2
  • Z Formula Units: 2
  • Density: ρ = 3.10 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_1012318

  • 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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