Inorganic Solid Phases

Ca1.85[Al3.7Si8.3O24]·12H2O (Ca1.8Al3.6Si8.4O24[H2O]18) Crystal Structure

General Information

  • Phase Label(s): Ca1.8Al3.6Si8.4O24[H2O]18
  • Structure Class(es): zeolite CHA
  • Classification by Properties:
  • Mineral Name(s): chabazite-Ca
  • Pearson Symbol: hR246
  • Space Group: 166
  • Phase Prototype: Ca1.8(Al0.30Si0.70)12O24[H2O]13.2
  • Measurement Detail(s): automatic diffractometer (determination of cell and 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; 823 reflections; I > 6σ(I), R = 0.050
  • Sample Detail(s): chabazite sample from, chemical analysis; (Ca0.85Na0.3K0.06Fe0.015)[Al1.85Si4.15O12.12][H2O]6, single crystal (determination of cell parameters), single crystal, 0.45×0.45×0.55 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca1.85Al3.7Si8.3O24[H2O]12
  • Alphabetic Formula: Al3.7Ca1.85[H2O]12O24Si8.3
  • Published Formula: Ca1.85[Al3.7Si8.3O24]·12H2O
  • Refined Formula: Al3.70Ca1.76H15.21O31.61Si8.30
  • Wyckoff Sequence: 166,i3h4gfdc2
  • Z Formula Units: 3
  • Density: ρ = 2.03 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_1813499

  • 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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