Inorganic Solid Phases

Ni3.5-A zeolite (H2Na3Ni3.5Al12Si12O48[H2O]40) Crystal Structure

General Information

  • Phase Label(s): H2Na3Ni3.5Al12Si12O48[H2O]40
  • Structure Class(es): zeolite LTA
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cP269
  • Space Group: 221
  • Phase Prototype: H2Na3Ni3.5(Al0.5Si0.5)24O48[H2O]40
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; Syntex P1 (determination of structural parameters), X-rays, Cu Kα; λ = 0.15418 nm (determination of cell parameters), X-rays, Cu Kα (determination of structural parameters), T = 296 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 52 variables; 255 reflections; I > 3σ(I), R = 0.079; wR = 0.077
  • Sample Detail(s): sample prepared from A zeolite, NiSO4[H2O]6, chemical analysis; 7.2 wt.% Ni (3 atoms per cell), single crystal (determination of cell parameters), single crystal, 0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H2Na3Ni3.5Al12Si12O48[H2O]40
  • Alphabetic Formula: Al12H2[H2O]40Na3Ni3.5O48Si12
  • Published Formula: Ni3.5-A zeolite
  • Refined Formula: Al12.50H80.04Na3Ni3.50O88.02Si12
  • Wyckoff Sequence: 221,nm4lkj2i2hg2b
  • Z Formula Units: 1
  • Density: ρ = 2.26 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]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
2β12 [nm2]
2β13 [nm2]
2β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1001526

  • 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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