Inorganic Solid Phases

Al0.029(Si0.913Al0.087)O2·xD2O, D2O-Y (Al5.57Si43.82O96[D2O]1.5) Crystal Structure

General Information

  • Phase Label(s): Al5.57Si43.82O96[D2O]1.5
  • Structure Class(es): zeolite FAU
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF616
  • Space Group: 227
  • Phase Prototype: Al5.57Si43.82O96[H2O]1.5
  • Measurement Detail(s): diffractometer (determination of cell parameters), diffractometer; U.S.A. New York, Brookhaven National Laboratory, HFBR, H6M (determination of structural parameters), neutrons (determination of cell parameters), neutrons; λ = 0.23841 nm (determination of structural parameters), T = 293 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, Rietveld refinement, wRP = 0.1077; RB = 0.0695
  • Sample Detail(s): zeolite group sample from synthetic, sample prepared from Na56[Al56Si136O384][H2O]250, chemical analysis; Si/Al framework ratio 10.5 from magic-angle spinning magnetic nuclear resonance, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Al5.57Si43.82O96[D2O]1.5
  • Alphabetic Formula: Al5.57[D2O]1.5O96Si43.82
  • Published Formula: Al0.029(Si0.913Al0.087)O2·xD2O, D2O-Y
  • Refined Formula: Al4.50O97.30Si43.82
  • Wyckoff Sequence: 227,ihg3ea
  • Z Formula Units: 4
  • Density: ρ = 1.35 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2070360

  • 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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