Inorganic Solid Phases

KAl3(OD)6(SO4)2 (KAl3[SO4]2[OD]6, T = 2 K) Crystal Structure

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General Information

  • Phase Label(s): KAl3[SO4]2[OD]6
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hR60
  • Space Group: 166
  • Phase Prototype: KAl3[SO4]2[OH]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Germany, Berlin, Hahn-Meitner Institute, Berlin Neutron Scattering Center, BER II reactor, E2 (determination of structural parameters), neutrons; λ = 0.1217 nm (determination of cell and structural parameters), T = 2 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; 19 variables; 172 reflections; I > 1σ(I), RP = 0.0364; wRP = 0.0459; RB = 0.0197
  • Sample Detail(s): sample prepared from Al2[SO4]3, K2SO4, D2SO4, chemical analysis; composition from analysis as K0.86[D3O]0.14Al3[OD]6[SO4]2, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: KAl3[SO4]2[OD]6
  • Alphabetic Formula: Al3K[OD]6[SO4]2
  • Published Formula: KAl3(OD)6(SO4)2
  • Refined Formula: Al3D6.38K0.88O14.13S2
  • Wyckoff Sequence: 166,h2ec2b
  • Z Formula Units: 3
  • Density: ρ = 2.91 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
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_1702650

  • 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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