Inorganic Solid Phases

Ca8[(Al,Si)72]O144·64H2O (Ca2Al4Si14O36[H2O]14.5) Crystal Structure

General Information

  • Phase Label(s): Ca2Al4Si14O36[H2O]14.5
  • Structure Class(es): zeolite STI
  • Classification by Properties:
  • Mineral Name(s): stellerite
  • Pearson Symbol: oF368
  • Space Group: 69
  • Phase Prototype: Ca2Al4Si14O36[H2O]14.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Australia, Lucas Heights, Australian Nuclear Science and Technology Organisation, HIFAR reactor, HRPD (determination of structural parameters), neutrons; λ = 0.1234 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 160 variables; 1010 reflections; F > 4σ(F), R = 0.13; wR = 0.10
  • Sample Detail(s): stellerite sample from Australia, New South Wales, Coonabarabran, electron microprobe analysis; Ca7.7Na0.3(Al,Si)72O144[H2O]50, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2Al4Si14O36[H2O]16
  • Alphabetic Formula: Al4Ca2[H2O]16O36Si14
  • Published Formula: Ca8[(Al,Si)72]O144·64H2O
  • Refined Formula: Al4.20Ca2H31.92O51.16Si13.80
  • Wyckoff Sequence: 69,p6o3n3m2ih2gf
  • Z Formula Units: 4
  • Density: ρ = 2.18 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
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_1613530

  • 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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