Inorganic Solid Phases

CF3SO3H·4H2O ([H3O][CF3SO3][H2O]3, T = 95 K) Crystal Structure

General Information

  • Phase Label(s): [H3O][CF3SO3][H2O]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP48
  • Space Group: 14
  • Phase Prototype: [H3O][CF3SO3][H2O]3
  • Measurement Detail(s): automatic diffractometer; 43 (determination of cell parameters), automatic diffractometer; STOE-Philips 2-circle (determination of structural parameters), X-rays, Cu Kα1, Cu Kα2; λ = 0.154051 nm (determination of cell and structural parameters), T = 95 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): triflate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 146 variables, R = 0.026
  • Sample Detail(s): sample prepared from trifluoromethanesulfonic acid, single crystal (determination of cell parameters), single crystal, 0.22×0.22×0.26 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [H3O][CF3SO3][H2O]3
  • Alphabetic Formula: [CF3SO3][H2O]3[H3O]
  • Published Formula: CF3SO3H·4H2O
  • Refined Formula: CF3H9O7S
  • Wyckoff Sequence: 14,e12
  • Z Formula Units: 4
  • Density: ρ = 1.74 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1700283

  • 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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