Inorganic Solid Phases

K0.79Mg0.70Ca1.50(Al5.49Si12.54O36)·16.72H2O (KCa1.2MgAl5.4Si12.6O36[H2O]16.6) Crystal Structure

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, X7A (determination of structural parameters), neutrons; 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; 87 variables; 406 reflections, wRP = 0.014; RB = 0.082
  • Sample Detail(s): offretite sample from Italy, Venetia, Fitta, electron microprobe analysis; K0.79Mg0.70Ca1.50(Al5.49Si12.54O36)[H2O]16.27, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: KCa1.5Mg0.7Al5.4Si12.6O36[H2O]16.7
  • Alphabetic Formula: Al5.4Ca1.5[H2O]16.7KMg0.7O36Si12.6
  • Published Formula: K0.79Mg0.70Ca1.50(Al5.49Si12.54O36)·16.72H2O
  • Refined Formula: Al5.40Ca1.52H31K0.96Mg0.97O51.50Si12.60
  • Wyckoff Sequence: 187,o2n3ml2k3j2i2gda
  • Z Formula Units: 1
  • Density: ρ = 2.10 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_1410825

  • 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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