Inorganic Solid Phases

vacuum dehydrated Ni33.0-Y (H8Ca0.83Ni8.53Al18.38Si30.25O100.15[OH]2.5[H2O]0.5) Crystal Structure

General Information

  • Phase Label(s): H8Ca0.83Ni8.53Al18.38Si30.25O100.15[OH]2.5[H2O]0.5
  • Structure Class(es): zeolite FAU
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF888
  • Space Group: 227
  • Phase Prototype: H9.65Ca1.1Ni8.25Al0.2(Al0.37Si0.63)48O101.2[OH]0.8[H2O]0.5
  • Measurement Detail(s): automatic diffractometer; South Korea, Pohang Accelerator Laboratory PAL, PLS reactor, 4A beamline, MXW (determination of structural parameters), X-rays, synchrotron; λ = 0.07700 nm (determination of structural parameters), T = 294(1) K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 65 variables; 537 reflections; F > 4σ(F), R = 0.0726
  • Sample Detail(s): sample prepared from K71[H2O]x[Si121Al71O384], Ni[NO3]2[H2O]6, energy-dispersive X-ray analysis; 52.1 at.% Si, 34.6 at.% Al, 9.1 at.% Ni, 1.2 at.% Na, 3.0 at.% Ca, single crystal, 0.15 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: H9.65Ca1.1Ni8.25Al17.95Si30.25O101.2[OH]0.8[H2O]0.5
  • Alphabetic Formula: Al17.95Ca1.1H9.65[H2O]0.5Ni8.25O101.2[OH]0.8Si30.25
  • Published Formula: vacuum dehydrated Ni33.0-Y
  • Refined Formula: Al17.96Ca1.10Ni8.25O102.50Si30.24
  • Wyckoff Sequence: 227,ihg4e6ca
  • Z Formula Units: 4
  • Density: ρ = 1.59 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_1717631

  • 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

    Citation copied