Inorganic Solid Phases

CaAl2Si6O16·5H2O heated to 698 K (Ca4Al8Si24O64, T = 698 K) Crystal Structure

General Information

  • Phase Label(s): Ca4Al8Si24O64
  • Structure Class(es): zeolite GOO
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP104
  • Space Group: 19
  • Phase Prototype: Ca4Al8Si24O64
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 698 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate
  • Interpretation Detail(s): positions of non-H atoms determined; absolute structure determined; composition dependence studied, least-squares refinement; 237 variables; 4773 reflections, R = 0.054; wR = 0.0917
  • Sample Detail(s): goosecreekite sample from India, Maharashtra State, Jalgaon quarries, sample prepared from CaAl2Si6O16[H2O]5, electron microprobe analysis; composition confirmed; 0.035 atoms per formula unit Na and 0.035 atoms per formula unit F detected, single crystal (determination of cell parameters), single crystal, 0.08×0.11×0.17 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca4Al8Si24O64
  • Alphabetic Formula: Al8Ca4O64Si24
  • Published Formula: CaAl2Si6O16·5H2O heated to 698 K
  • Refined Formula: Al4Ca1.90O32Si12
  • Wyckoff Sequence: 19,a26
  • Z Formula Units: 1
  • Density: ρ = 2.20 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_1226044

  • 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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