Inorganic Solid Phases

K1.04Ca1.04Mg0.95Al5.2Si12.8O36·xH2O (KCa1.1MgAl5.2Si12.8O36) Crystal Structure

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General Information

  • Phase Label(s): KCa1.1MgAl5.2Si12.8O36
  • Structure Class(es): zeolite OFF
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP84
  • Space Group: 187
  • Phase Prototype: KCa1.1Mg(Al0.29Si0.71)18O36
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Picker FACS-I (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement; 514 reflections; F > 3σ(F), R = 0.046; wR = 0.033
  • Sample Detail(s): offretite sample from France, Loire, Montbrison, Mont Sémiol, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KCa1.1MgAl5.2Si12.8O36
  • Alphabetic Formula: Al5.2Ca1.1KMgO36Si12.8
  • Published Formula: K1.04Ca1.04Mg0.95Al5.2Si12.8O36·xH2O
  • Refined Formula: Al5.22CaK1.03Mg0.84O36Si12.78
  • Wyckoff Sequence: 187,o3n2ml2kj4eca
  • Z Formula Units: 1
  • Density: ρ = 1.77 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2042097

  • 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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