Inorganic Solid Phases

Ca2.90Na2.07Sr0.25K0.16Ba0.06(H2O)23.1[Al8.65Si27.35O72] (K0.08Na1.04Ba0.03Sr0.12Ca1.45Al4.32Si13.68O36[H2O]11.55, p = 3.27 GPa) Crystal Structure

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General Information

  • Phase Label(s): K0.08Na1.04Ba0.03Sr0.12Ca1.45Al4.32Si13.68O36[H2O]11.55
  • Structure Class(es): zeolite HEU
  • Classification by Properties: –
  • Mineral Name(s): heulandite-Ca
  • Pearson Symbol: mS166
  • Space Group: 12
  • Phase Prototype: K0.08Na1.04Ba0.03Sr0.12Ca1.45(Al0.24Si0.76)18O36[H2O]11.55
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur Gemini (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), p = 3.27 GPa (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined; pressure dependence studied, full-matrix least-squares refinement; 195 variables; 874 reflections; I > 2σ(I), R = 0.0612; wR = 0.1571
  • Sample Detail(s): heulandite sample from Russia, East Siberia, Nidym river, electron microprobe analysis, thermogravimetry; Ca2.90Na2.07Sr0.25K0.16Ba0.06(H2O)23.1[Al8.65Si27.35O72], single crystal (determination of cell parameters), single crystal, 0.06×0.15×0.17 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.08Na1.04Ba0.03Sr0.12Ca1.45Al4.32Si13.68O36[H2O]11.55
  • Alphabetic Formula: Al4.32Ba0.03[H2O]11.55Ca1.45K0.08Na1.04O36Si13.68Sr0.12
  • Published Formula: Ca2.90Na2.07Sr0.25K0.16Ba0.06(H2O)23.1[Al8.65Si27.35O72]
  • Refined Formula: Al4.34Ba0.02Ca1.11H27.44K0.08Na1.02O49.72Si13.66Sr0.12
  • Wyckoff Sequence: 12,j15i8h2gb
  • Z Formula Units: 2
  • Density: ρ = 2.33 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_1644205

  • 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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