Inorganic Solid Phases

silicalite, hp (Si96O192[H2O]2.5 hp, p = 0.9 GPa) Crystal Structure

General Information

  • Phase Label(s): Si96O192[H2O]2.5 hp
  • Structure Class(es): zeolite MFI
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP292
  • Space Group: 62
  • Phase Prototype: Cs3.6(Al0.04Si0.96)96O192
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, ID09A (determination of structural parameters), X-rays, synchrotron; λ = 0.070026 nm (determination of cell and structural parameters), p = 0.9 GPa (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined; pressure dependence studied, Rietveld refinement; 144 variables, RP = 0.01; wRP = 0.01
  • Sample Detail(s): silicalite hp sample from synthetic, sample prepared from SiO2, TPAOH, HF, electron microprobe analysis, thermogravimetry; H2O content analyzed; 2.5 water molecules per unit cell, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Si96O192[H2O]2.5
  • Alphabetic Formula: [H2O]2.5O192Si96
  • Published Formula: silicalite, hp
  • Refined Formula: H6.96O195.48Si96
  • Wyckoff Sequence: 62,d34c5
  • Z Formula Units: 1
  • Density: ρ = 1.87 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1934640

  • 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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