Inorganic Solid Phases

CaAl3(SO4)(PO4)(OH)6 (CaAl3[PO4][SO4][OH]6) Crystal Structure

General Information

  • Phase Label(s): CaAl3[PO4][SO4][OH]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): woodhouseite
  • Pearson Symbol: hR60
  • Space Group: 166
  • Phase Prototype: KAl3[SO4]2[OH]6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, sulfate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 228 reflections, R = 0.0856; wR = 0.0384
  • Sample Detail(s): woodhouseite sample from U.S.A. Nevada, Dover Andalusite mine, electron microprobe analysis; (Ca0.58Sr0.42Ba0.01)Al3.02[PO4]1.01[SO4]0.99[OH]6, single crystal (determination of cell parameters), single crystal, 0.030×0.070×0.100 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaAl3[PO4][SO4][OH]6
  • Alphabetic Formula: Al3Ca[OH]6[PO4][SO4]
  • Published Formula: CaAl3(SO4)(PO4)(OH)6
  • Refined Formula: Al3Ca0.58H6O14PSSr0.42
  • Wyckoff Sequence: 166,h2ec2b
  • Z Formula Units: 3
  • Density: ρ = 2.97 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1223384

  • 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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