Inorganic Solid Phases

[Nb2(S2)2(H2O)8](CF3SO3)4·2H2O (Nb2[CF3SO3]4S4[H2O]10) Crystal Structure

Get Access CIF Download help (pdf)

General Information

  • Phase Label(s): Nb2[CF3SO3]4S4[H2O]10
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: aP62
  • Space Group: 2
  • Phase Prototype: Nb2[CF3SO3]4S4[H2O]10
  • Measurement Detail(s): automatic diffractometer; 8780 (determination of cell parameters), automatic diffractometer; Bruker-Nonius X8 APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 296(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): triflate, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 299 variables; 3487 reflections; I > 2σ(I), R = 0.0207; wR = 0.0506
  • Sample Detail(s): sample prepared from Tl5[Nb2S4Br8]Br, CF3SO3H, chemical analysis; C/H ratio 4.31/1.70, single crystal (determination of cell parameters), single crystal, 0.03×0.08×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Nb2[CF3SO3]4S4[H2O]10
  • Alphabetic Formula: [CF3SO3]4[H2O]10Nb2S4
  • Published Formula: [Nb2(S2)2(H2O)8](CF3SO3)4·2H2O
  • Refined Formula: C4F12H20Nb2O22S8
  • Wyckoff Sequence: 2,i31
  • Z Formula Units: 1
  • Density: ρ = 2.16 Mg·m−3
View 3D Interactive Structure

Cite this page

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_1530843

  • 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

    Download this citation

    Citation copied