Inorganic Solid Phases

[Fe3V18O42(H2O)12(XO4)]·24H2O, X= V,S (V18Fe3[VO4]0.5[SO4]0.5O42[H2O]36, T = 183(2) K) Crystal Structure

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General Information

  • Phase Label(s): V18Fe3[VO4]0.5[SO4]0.5O42[H2O]36
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: cI240
  • Space Group: 229
  • Phase Prototype: V18Fe3[VO4]0.5[SO4]0.5O42[H2O]36
  • Measurement Detail(s): automatic diffractometer; 8192 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 183(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfate, vanadate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 40 variables; 458 reflections; I > 2σ(I), R = 0.0445; wR = 0.1276
  • Sample Detail(s): sample prepared from V2O5, LiOH[H2O], hydrazinium sulfate, FeCl2[H2O]4, titration; ~9.5V4+ per formula unit, single crystal (determination of cell parameters), single crystal, 0.15×0.23×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: V18Fe3[VO4]0.5[SO4]0.5O42[H2O]36
  • Alphabetic Formula: Fe3[H2O]36O42[SO4]0.5V18[VO4]0.5
  • Published Formula: [Fe3V18O42(H2O)12(XO4)]·24H2O, X= V,S
  • Refined Formula: Fe3H72O82S0.51V18.49
  • Wyckoff Sequence: 229,k2jh2fe2ba
  • Z Formula Units: 2
  • Density: ρ = 2.25 Mg·m−3
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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_1252672

  • 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)

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