Inorganic Solid Phases

KCaMgAl5Si13O36·17H2O (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; Siemens (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F; 90 variables; 1001 reflections; F > 5σ(F), R = 0.096; wR = 0.046
  • Sample Detail(s): offretite sample from Italy, Alps, Trentino-Alto Adige, Adamello massif, Poia creek, electron microprobe analysis, thermogravimetry; (Na0.01K1.09Mg1.11Ca1.07Sr0.01Ba0.01)(Al5.52Si12.49)O36[H2O]17.63, single crystal (determination of cell parameters), single crystal, 0.02×0.08×0.17 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: KCaMgAl5Si13O36[H2O]17
  • Alphabetic Formula: Al5Ca[H2O]17KMgO36Si13
  • Published Formula: KCaMgAl5Si13O36·17H2O
  • Refined Formula: Al5.70Ca1.32H32.08KMgO52.04Si12.30
  • Wyckoff Sequence: 187,o2n3ml3k3ji2gda
  • Z Formula Units: 1
  • Density: ρ = 2.11 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1613562

  • 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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