Inorganic Solid Phases

Na16Al16Si56O144·52H2O, Na7.90K3.18Mg0.28Ca1.98Al16.64Si55.36O144·50.8H2O (K1.05Na5.45Ca0.85Mg0.15Al8.2Si27.7O72[H2O]25.8, T = 339 K) Crystal Structure

General Information

  • Phase Label(s): K1.05Na5.45Ca0.85Mg0.15Al8.2Si27.7O72[H2O]25.8
  • Structure Class(es): zeolite STI
  • Classification by Properties:
  • Mineral Name(s): barrerite
  • Pearson Symbol: oS384
  • Space Group: 63
  • Phase Prototype: K1.05Na5.45Ca0.85Mg0.15(Al0.23Si0.77)36O72[H2O]25.8
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, GILDA, BM08 (determination of structural parameters), X-rays, synchrotron; λ = 0.095337 nm (determination of cell and structural parameters), T = 339 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, Rietveld refinement; 122 variables, RP = 0.0367; wRP = 0.0503
  • Sample Detail(s): barrerite sample from U.S.A. Alaska, Kuiu Island, chemical analysis; Na7.90K3.18Mg0.28Ca1.98Al16.64Si55.36O144[H2O]50.8, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K1.6Na4.4CaMg0.15Al8.3Si27.7O72[H2O]25.4
  • Alphabetic Formula: Al8.3Ca[H2O]25.4K1.6Mg0.15Na4.4O72Si27.7
  • Published Formula: Na16Al16Si56O144·52H2O, Na7.90K3.18Mg0.28Ca1.98Al16.64Si55.36O144·50.8H2O
  • Refined Formula: Al8.28Ca1.32H38.40K2.11Mg0.18Na5.19O91.20Si27.72
  • Wyckoff Sequence: 63,h14g5f8ec5
  • Z Formula Units: 2
  • 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
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_1223766

  • 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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