Inorganic Solid Phases

[Ca2Al(OH)6][0.5SO4·3H2O] (Ca2Al[SO4]0.5[OH]6[H2O]3) Crystal Structure

General Information

  • Phase Label(s): Ca2Al[SO4]0.5[OH]6[H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kuzelite
  • Pearson Symbol: hR63
  • Space Group: 148
  • Phase Prototype: Ca2Al[SO4]0.5[OH]6[H2O]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, sulfate, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, least-squares refinement; 938 reflections; F > 1σ(F), R = 0.038
  • Sample Detail(s): single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2Al[SO4]0.5[OH]6[H2O]3
  • Alphabetic Formula: AlCa2[H2O]3[OH]6[SO4]0.5
  • Published Formula: [Ca2Al(OH)6][0.5SO4·3H2O]
  • Refined Formula: AlCa2H12O11S0.50
  • Wyckoff Sequence: 148,f2c4b
  • Z Formula Units: 3
  • Density: ρ = 2.02 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]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
2B12 [nm2]
2B13 [nm2]
2B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1214961

  • 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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