Inorganic Solid Phases

(Na0.85K0.24Mg0.38Ca1.30Ba0.02)(ND4)10.52Al15.01Si56.99O144·41D2O (K0.06Na0.21[ND4]2.63Ba0.005Ca0.32Mg0.10Al3.75Si14.25O36[D2O]10.25, T = 20 K) Crystal Structure

General Information

  • Phase Label(s): K0.06Na0.21[ND4]2.63Ba0.005Ca0.32Mg0.10Al3.75Si14.25O36[D2O]10.25
  • Structure Class(es): zeolite STI
  • Classification by Properties:
  • Mineral Name(s): barrerite-D
  • Pearson Symbol: oF472
  • Space Group: 69
  • Phase Prototype: K0.06Na0.21[NH4]2.63Ba0.005Ca0.32Mg0.10(Al0.21Si0.79)18O36[H2O]10.25
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D19 (determination of structural parameters), neutrons; λ = 0.130986 nm (determination of cell and structural parameters), T = 20 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate-D
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 763 reflections; F > 4σ(F), R = 0.125; wR = 0.309
  • Sample Detail(s): barrerite sample from U.S.A. Alaska, Kuiu Island, sample prepared from barrerite, [ND4]Cl, electron microprobe analysis, thermogravimetry; (Na0.85K0.24Mg0.38Ca1.30Ba0.02)[ND4]10.52Al15.01Si56.99O144[D2O]41, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.06Na0.21[ND4]2.63Ba0.005Ca0.32Mg0.10Al3.75Si14.25O36[D2O]10.25
  • Alphabetic Formula: Al3.75Ba0.005Ca0.32[D2O]10.25K0.06Mg0.10[ND4]2.63Na0.21O36Si14.25
  • Published Formula: (Na0.85K0.24Mg0.38Ca1.30Ba0.02)(ND4)10.52Al15.01Si56.99O144·41D2O
  • Refined Formula: Al3.42Ca0.18D30.20N3.78O43.54Si14.58
  • Wyckoff Sequence: 69,p9o3n3m3ih2gf
  • Z Formula Units: 4
  • Density: ρ = 2.05 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]

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_1601876

  • 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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