Inorganic Solid Phases

K0.88Mg1.06Ca0.97(Al5.26Si12.81O36)·16.85H2O (KCa1.2MgAl5.4Si12.6O36[H2O]16.6) Crystal Structure

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General Information

  • Phase Label(s): KCa1.2MgAl5.4Si12.6O36[H2O]16.6
  • Structure Class(es): zeolite OFF
  • Classification by Properties: –
  • Mineral Name(s): offretite
  • Pearson Symbol: hP80
  • Space Group: 187
  • Phase Prototype: KCa1.2Mg(Al0.30Si0.70)18O36[H2O]16.6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. New York, Brookhaven National Laboratory, National Synchrotron Light Source NSLS, X7B (determination of structural parameters), X-rays, synchrotron; λ = 0.09358 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement; 91 variables; 397 reflections, wRP = 0.018; RB = 0.090
  • Sample Detail(s): offretite sample from France, Loire, Montbrison, Mont Sémiol, electron microprobe analysis; K0.88Mg1.06Ca0.97(Al5.26Si12.81O36)[H2O]16.85, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: KCaMg1.1Al5.2Si12.8O36[H2O]16.85
  • Alphabetic Formula: Al5.2Ca[H2O]16.85KMg1.1O36Si12.8
  • Published Formula: K0.88Mg1.06Ca0.97(Al5.26Si12.81O36)·16.85H2O
  • Refined Formula: Al5.24Ca1.40H27.04KMgO49.52Si12.76
  • Wyckoff Sequence: 187,o2n4ml2k3ji2gda
  • Z Formula Units: 1
  • Density: ρ = 2.12 Mg·m−3
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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_1410827

  • 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)

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