Inorganic Solid Phases

Ca6[Al(OD)6]2(SO4)3·25.5D2O (Ca6Al2[SO4]3[OD]12[D2O]26, T = 10 K) Crystal Structure

General Information

  • Phase Label(s): Ca6Al2[SO4]3[OD]12[D2O]26
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): ettringite-D
  • Pearson Symbol: hP124
  • Space Group: 159
  • Phase Prototype: Ca6Al2[SO4]3[OH]12[H2O]26
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Intense Pulsed Neutron Source, SEPD (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 10 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide-D, sulfate, hydrate-D
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, RP = 0.0151; wRP = 0.0195
  • Sample Detail(s): sample prepared from Ca[OD]2, D2O, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca6Al2[SO4]3[OD]12[D2O]25.5
  • Alphabetic Formula: Al2Ca6[D2O]25.5[OD]12[SO4]3
  • Published Formula: Ca6[Al(OD)6]2(SO4)3·25.5D2O
  • Refined Formula: Al2Ca6D60.58O49.50S3
  • Wyckoff Sequence: 159,c18b6a2
  • Z Formula Units: 2
  • Density: ρ = 1.89 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1621600

  • 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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