Inorganic Solid Phases

|Na+30Cu2+2(Cu16Cl721+)0.44(Cu4Cl7+)3.2(Cu3Cl2+)2.8|[Si121Al71O384]-FAU (Na7.5Cu7.56Al17.75Si30.25Cl2.27O96) Crystal Structure

General Information

  • Phase Label(s): Na7.5Cu7.56Al17.75Si30.25Cl2.27O96
  • Structure Class(es): zeolite FAU
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF1168
  • Space Group: 227
  • Phase Prototype: Na7.5Cu7.56(Al0.37Si0.63)48Cl2.27O96
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; South Korea, Pohang Accelerator Laboratory PAL, PLS reactor, 2D beamline, SMC (determination of structural parameters), X-rays, synchrotron; λ = 0.09 nm (determination of cell and structural parameters), T = 294(1) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, chloride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 70 variables; 1028 reflections; F > 4σ(F), R = 0.064; wR = 0.197
  • Sample Detail(s): sample prepared from (Na71[H2O]x)[Si121Al71O384], CuCl, single crystal (determination of cell parameters), single crystal, 0.15 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Na7.5Cu7.56Al17.75Si30.25Cl2.27O96
  • Alphabetic Formula: Al17.75Cl2.27Cu7.56Na7.5O96Si30.25
  • Published Formula: |Na+30Cu2+2(Cu16Cl721+)0.44(Cu4Cl7+)3.2(Cu3Cl2+)2.8|[Si121Al71O384]-FAU
  • Refined Formula: Al17.76Cl2.26Cu7.65Na7.52O96Si30.24
  • Wyckoff Sequence: 227,i3hg3fe4cba
  • Z Formula Units: 4
  • Density: ρ = 1.60 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_1642256

  • 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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