Inorganic Solid Phases

(Fe0.29Ca0.39Cs0.12K0.07)[Al1.54Si4.46O12]·4.9H2O (Cs0.23K0.13Ca0.78Fe0.58Al3.08Si8.92O24[H2O]9.8) Crystal Structure

General Information

  • Phase Label(s): Cs0.23K0.13Ca0.78Fe0.58Al3.08Si8.92O24[H2O]9.8
  • Structure Class(es): zeolite CHA
  • Classification by Properties:
  • Mineral Name(s): chabazite-Ca
  • Pearson Symbol: hR255
  • Space Group: 166
  • Phase Prototype: Cs0.23K0.13Ca0.78Fe0.58(Al0.26Si0.74)12O24[H2O]9.8
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 811 reflections; I > 3σ(I), R = 0.066
  • Sample Detail(s): chabazite sample from Russia, Kola Peninsula, single crystal (determination of cell parameters), single crystal, 0.05×0.075×9.125 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cs0.23K0.13Ca0.78Fe0.58Al3.08Si8.92O24[H2O]9.8
  • Alphabetic Formula: Al3.08Ca0.78Cs0.23Fe0.58[H2O]9.8K0.13O24Si8.92
  • Published Formula: (Fe0.29Ca0.39Cs0.12K0.07)[Al1.54Si4.46O12]·4.9H2O
  • Refined Formula: Al3.08Ca0.78Cs0.24Fe0.57H19.36K0.14O33.68Si8.92
  • Wyckoff Sequence: 166,i3h5gfdc2
  • Z Formula Units: 3
  • Density: ρ = 1.99 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_1405625

  • 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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