Inorganic Solid Phases

Ca6[Al(OH)6·12H2O]2(SO4)3·2H2O (Ca6Al2[SO4]3[OH]12[H2O]26) Crystal Structure

General Information

  • Phase Label(s): Ca6Al2[SO4]3[OH]12[H2O]26
  • Structure Class(es):
  • Classification by Properties: nonmetal
  • Mineral Name(s): ettringite
  • 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; United Kingdom, Didcot, Diamond Light Source, I11 beamline, HRPD (determination of structural parameters), X-rays, synchrotron; λ = 0.0826262 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, multiphase, wRP = 0.0806
  • Sample Detail(s): sample prepared from CaO, Al2[SO4]3, amounts of CaSO4[H2O]2, Al2[SO4]3[H2O]8, CaCO3, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca6Al2[SO4]3[OH]12[H2O]26
  • Alphabetic Formula: Al2Ca6[H2O]26[OH]12[SO4]3
  • Published Formula: Ca6[Al(OH)6·12H2O]2(SO4)3·2H2O
  • Refined Formula: Al2Ca6H64O50S3
  • Wyckoff Sequence: 159,c18b6a2
  • Z Formula Units: 2
  • Density: ρ = 1.78 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_1232021

  • 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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