Inorganic Solid Phases

[(Ca,K)1.51Mg0.67][(Si,Al)12O24]·13.20H2O, Si/(Si+Al)= 0.72 (KCa0.51Mg0.67Al3.36Si8.64O24[H2O]13.2) Crystal Structure

General Information

  • Phase Label(s): KCa0.51Mg0.67Al3.36Si8.64O24[H2O]13.2
  • Structure Class(es): zeolite CHA
  • Classification by Properties:
  • Mineral Name(s): chabazite-K
  • Pearson Symbol: hR225
  • Space Group: 166
  • Phase Prototype: KCa0.51Mg0.67(Al0.28Si0.72)12O24[H2O]13.2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4R (determination of structural parameters), X-rays, Mo Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 69 variables; 1106 reflections; F > 4σ(F), R = 0.044; wR = 0.115
  • Sample Detail(s): chabazite sample from France, Loire, Montbrison, Mont Sémiol, electron microprobe analysis; K0.56Na0.07Ca0.80Mg0.46Sr0.02Al3.32Si8.71O24[H2O]x, single crystal (determination of cell parameters), single crystal, 0.08×0.09×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KCa0.51Mg0.67Al3.36Si8.64O24[H2O]13.2
  • Alphabetic Formula: Al3.36Ca0.51[H2O]13.2KMg0.67O24Si8.64
  • Published Formula: [(Ca,K)1.51Mg0.67][(Si,Al)12O24]·13.20H2O, Si/(Si+Al)= 0.72
  • Refined Formula: Al3.36Ca1.11H26.44K0.39Mg0.66O37.22Si8.64
  • Wyckoff Sequence: 166,i2h4gf2dc3
  • Z Formula Units: 3
  • Density: ρ = 2.09 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1813566

  • 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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